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DOE OSTI2020

Materials Data on Li32Mn5Cr11O48 by Materials Project

Li32Cr11Mn5O48 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seventeen inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.10–2.12 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.10–2.12 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. There are seven inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.97 Å. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the third Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the fourth Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. In the fifth Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Cr–O bond distances ranging from 1.93–1.98 Å. In the sixth Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the seventh Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.97 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. T

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li32Mn11Cr5O48 by Materials Project

Li32Cr5Mn11O48 is beta Polonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seventeen inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.09 Å) and two longer (2.11 Å) Li–O bond lengths. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.09 Å) and two longer (2.11 Å) Li–O bond lengths. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the third Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O site, O is bonded to four Li and two Mn atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O site, O is bonded to four Li and two Mn atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O site, O is bonded to four Li and two Mn atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded to four Li and two Mn atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the ninth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Nb2O9 by Materials Project

Li8Nb2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, edges with three LiO6 octahedra, edges with three NbO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Li–O bond distances ranging from 1.99–2.22 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with eight LiO5 square pyramids, edges with two LiO6 octahedra, edges with three NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three NbO6 octahedra, corners with six LiO5 square pyramids, edges with two LiO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 1.97–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with three NbO6 octahedra, corners with four LiO5 square pyramids, edges with two equivalent NbO6 octahedra, edges with three LiO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two NbO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Li–O bond distances ranging from 1.99–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three NbO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.04–2.31 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO5 square pyramids, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO5 square pyramids, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three NbO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fifteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two NbO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. In the sixteenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three NbO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three NbO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with three LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Nb–O bond distances ranging from 1.93–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three LiO5 square pyramids, an edgeedge with one NbO6 octahedra, edges with three LiO6 octahedra, and edges with eight LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Nb–O bond distances ranging from 1.92–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five LiO5 square pyramids, an edgeedge with one NbO6 octahedra, edges with two LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with three LiO5 square pyramids, edges with two LiO6 octahedra, and edges with ten LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Nb–O bond distances ranging from 1.94–2.16 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with five OLi4Nb2 octahedra and edges with eleven OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the second O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the third O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 7–18°. In the fourth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with six OLi4Nb2 octahedra and edges with eleven OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 6–30°. In the fifth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with three OLi4Nb2 octahedra and edges with twelve OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the sixth O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 4–19°. In the seventh O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–20°. In the eighth O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. In the ninth O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the tenth O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 6–20°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. In the twelfth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with six OLi4Nb2 octahedra and edges with eleven OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 4–28°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 6–28°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–20°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with six OLi4Nb2 octahedra and edges with ten OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–30°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form OLi5Nb octahedra that share corners with four OLi4Nb2 octahedra and edges with eleven OLi5Nb octahedra. The corner-sharing octahedra tilt angles

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19(FeAs)20 by Materials Project

Li19(FeAs)20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.77 Å. In the second Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.66–2.76 Å. In the third Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the fourth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.76 Å. In the fifth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.67–2.78 Å. In the sixth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.75 Å. In the seventh Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.78 Å. In the eighth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the ninth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.69–2.73 Å. In the tenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.67–2.77 Å. In the eleventh Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.78 Å. In the twelfth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.78 Å. In the thirteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the fourteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.67–2.78 Å. In the fifteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the sixteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.66–2.76 Å. In the seventeenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.69–2.78 Å. In the eighteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.74 Å. In the nineteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.78 Å. There are twenty inequivalent Fe+2.05+ sites. In the first Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.34–2.38 Å. In the second Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.39 Å. In the third Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.39 Å. In the fourth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.39 Å. In the fifth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with three LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.38 Å. In the sixth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. All Fe–As bond lengths are 2.39 Å. In the seventh Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with ten LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are two shorter (2.35 Å) and two longer (2.39 Å) Fe–As bond lengths. In the eighth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.40 Å. In the ninth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.39 Å. In the tenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.39 Å. In the eleventh Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.39 Å. In the twelfth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.39 Å. In the thirteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.40 Å. In the fourteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.40 Å. In the fifteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with three LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.39 Å. In the sixteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2PdO3 by Materials Project

Li2PdO3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two PdO6 octahedra, corners with four LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.00–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.06–2.39 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.03–2.32 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 1.96–2.41 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.05–2.40 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 1.96–2.29 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.02–2.41 Å. There are twelve inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Pd–O bond distances ranging from 2.02–2.07 Å. In the second Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Pd–O bond distances ranging from 2.02–2.07 Å. In the third Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Pd–O bond distances ranging from 2.03–2.06 Å. In the fourth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Pd–O bond distances ranging from 2.02–2.06 Å. In the fifth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Pd–O bond distances ranging from 2.04–2.07 Å. In the sixth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Pd–O bond distances ranging from 2.01–2.09 Å. In the seventh Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Pd–O bond distances ranging from 2.00–2.10 Å. In the eighth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Pd–O bond distances ranging from 2.02–2.08 Å. In the ninth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with two equivalent PdO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Pd–O bond distances ranging from 1.99–2.11 Å. In the tenth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with two PdO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Pd–O bond distances ranging from 2.01–2.14 Å. In the eleventh Pd4+ site, Pd4+ is bonded to si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe2Co3O10 by Materials Project

Li5Fe2Co3O10 is alpha Po-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.12–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.13–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two CoO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two FeO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.03–2.16 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Li–O bond distances ranging from 2.10–2.12 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is four shorter (1.96 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.02 Å) and two longer (2.04 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are six inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Co–O bond lengths are 1.94 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is four shorter (1.94 Å) and two longer (1.95 Å) Co–O bond length. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is four shorter (1.94 Å) and two longer (1.95 Å) Co–O bond length. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There is three shorter (1.94 Å) and three longer (1.95 Å) Co–O bond length. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form a mixture of edge and corner-sharing OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form OLi3Fe2Co octahedra that share corners with six OLi3Fe2Co octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form a mixture of edge and corner-sharing OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourteenth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form OLi3Fe2Co octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe2Co octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighteenth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the nineteenth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twentieth O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Te2O9 by Materials Project

Li8Te2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent TeO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two TeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 1.99–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO5 square pyramids, edges with two TeO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.09–2.39 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three TeO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with three TeO6 octahedra, corners with four LiO5 square pyramids, edges with two equivalent TeO6 octahedra, edges with three LiO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one TeO6 octahedra, corners with eight LiO5 square pyramids, edges with two LiO6 octahedra, edges with three TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three TeO6 octahedra, corners with six LiO5 square pyramids, edges with two LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one TeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, edges with three LiO6 octahedra, edges with three TeO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three TeO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO5 square pyramids, edges with two TeO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Li–O bond distances ranging from 2.11–2.31 Å. In the sixteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent TeO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two TeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 1.96–2.37 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three LiO5 square pyramids, an edgeedge with one TeO6 octahedra, edges with three LiO6 octahedra, and edges with eight LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Te–O bond distances ranging from 1.94–2.01 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with three TeO6 octahedra, corners with three LiO5 square pyramids, edges with two LiO6 octahedra, and edges with ten LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Te–O bond distances ranging from 1.94–2.48 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with five LiO5 square pyramids, an edgeedge with one TeO6 octahedra, edges with two LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Te–O bond distances ranging from 1.95–2.55 Å. In the fourth Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three TeO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with three LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There is two shorter (1.96 Å) and four longer (1.97 Å) Te–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the second O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 6–23°. In the third O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 8–23°. In the fourth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with six OLi4Te2 octahedra and edges with ten OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the fifth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form a mixture of distorted corner and edge-sharing OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. In the sixth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 8–19°. In the seventh O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the eighth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form distorted OLi4Te2 octahedra that share corners with five OLi4Te2 octahedra and edges with ten OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 3–23°. In the ninth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form a mixture of distorted corner and edge-sharing OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the tenth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form distorted OLi4Te2 octahedra that share corners with five OLi4Te2 octahedra and edges with ten OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with five OLi5Te octahedra and edges with ten OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form a mixture of distorted corner and edge-sharing OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with two OLi5Te octahedra and edges with eleven OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with six OLi5Te octahedra and edges with eleven OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. In the seventeenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with six OLi4Te2 octahedra and edges with nine OLi5Te octahedra. The corner-sharing

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li32Mn5Cr11O48 by Materials Project

Li32Cr11Mn5O48 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eighteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the nineteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the twentieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the twenty-first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the twenty-second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the twenty-third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the twenty-fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the twenty-fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the twenty-sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the twenty-seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the twenty-eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the twenty-ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. In the thirtieth Li s

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li32Mn13Cr3O48 by Materials Project

Li32Cr3Mn13O48 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.07–2.11 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.10 Å. In the eighteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the nineteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the twentieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the twenty-first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twenty-second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the twenty-third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the twenty-fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the twenty-fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the twenty-sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twenty-seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the twenty-eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the twenty-ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.10 Å. In the thirtieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the thirty-first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a s

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li32Mn11Cr5O48 by Materials Project

Li32Cr5Mn11O48 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eighteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the nineteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twentieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the twenty-first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the twenty-second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the twenty-third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the twenty-fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the twenty-fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the twenty-sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the twenty-seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the twenty-eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the twenty-ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the thirtieth Li site, Li is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MoO3 by Materials Project

Li2MoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.11–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.15–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Li–O bond distances ranging from 2.15–2.33 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent MoO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent MoO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.11–2.39 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.10–2.25 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.15–2.23 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. There are eight inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mo–O bond distances ranging from 1.86–2.14 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mo–O bond distances ranging from 1.96–2.18 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mo–O bond distances ranging from 2.03–2.15 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mo–O bond distances ranging from 1.94–2.17 Å. In the sixth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mo–O bond distances ranging from 2.03–2.18 Å. In the seventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.98–2.18 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mo–O bond distances ranging from 2.12–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the second O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the fifth O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the ninth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form OLi4Mo2 octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the tenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form OLi5Mo octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighteenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the nineteenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the twentieth O2- site, O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VCr3O8 by Materials Project

Li3VCr3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with four LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with four LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.13–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with four LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.17–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with four LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. There are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two VO6 octahedra, edges with four CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with four LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cr–O bond distances ranging from 2.00–2.10 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with two VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with two VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two VO6 octahedra, edges with four CrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Cr–O bond distances ranging from 1.98–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Cr+2.67+ atoms to form OLi3Cr3 octahedra that share a cornercorner with one OLi3V2Cr octahedra, corners with five OLi2VCr2 square pyramids, edges with two equivalent OLi3Cr3 octahedra, and edges with ten OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to two Li1+ and three Cr+2.67+ atoms to form OLi2Cr3 square pyramids that share a cornercorner with one OLi3V2Cr octahedra, corners with eight OLi2VCr2 square pyramids, edges with four OLi3Cr3 octahedra, and edges with four OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to two Li1+ and three Cr+2.67+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2VCr2 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. In the fifth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O2- site, O2- is bonded to three Li1+, one V5+, and two Cr+2.67+ atoms to form OLi3VCr2 octahedra that share a cornercorner with one OLi3Cr3 octahedra, corners with five OLi2VCr2 square pyramids, edges with two equivalent OLi3V2Cr octahedra, and edges with ten OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to two Li1+, two V5+, and one Cr+2.67+ atom to form OLi2V2Cr square pyramids that share a cornercorner with one OLi3Cr3 octahedra, corners with eight OLi2Cr3 square pyramids, edges with four OLi3Cr3 octahedra, and edges with four OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the eighth O2- site, O2- is bonded to three Li1+ and three Cr+2.67+ atoms to form OLi3Cr3 octahedra that share a cornercorner with one OLi3VCr2 octahedra, corners with five OLi2Cr3 square pyramids, edges with two equivalent OLi3Cr3 octahedra, and edges with ten OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the tenth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the eleventh O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3VCr2 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the twelfth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share a cornercorner with one OLi3VCr2 octahedra, corners with eight OLi2Cr3 square pyramids, edges with four OLi3Cr3 octahedra, and edges with four OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Cr+2.67+ atoms to form OLi2Cr3 square pyramids that share a cornercorner with one OLi3Cr3 octahedra, corners with eight OLi2Cr3 square pyramids, edges with four OLi3VCr2 octahedra, and edges with four OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourteenth O2- site, O2- is bonded to three Li1+, two V5+, and one Cr+2.67+ atom to form OLi3V2Cr octahedra that share a cornercorner with one OLi3Cr3 octahedra, corners with five OLi2Cr3 square pyramids, edges with two equivalent OLi3VCr2 octahedra, and edges with ten OLi2VCr2 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the fifteenth O2- site, O2- is bonded to two Li1+ and three Cr+2.67+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3VCr2 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the sixteenth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr+2.67+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi3Cr3 octahedra, corners with seven OLi2Cr3 square pyramids, edges with three OLi3Cr3 octahedra, and edges with five OLi2VCr2 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24Mn11CrO36 by Materials Project

Li24CrMn11O36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.08 Å) and two longer (2.11 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.08 Å) and two longer (2.10 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.08 Å) and two longer (2.10 Å) Li–O bond lengths. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.03 Å) and four longer (2.17 Å) Li–O bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.07–2.10 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.03 Å) and four longer (2.17 Å) Li–O bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.08 Å) and two longer (2.10 Å) Li–O bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.08 Å) and two longer (2.10 Å) Li–O bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. There are eleven inequivalent Mn+3.82+ sites. In the first Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the fourth Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the fifth Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the sixth Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the seventh Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the eighth Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Mn–O b

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24MnCr11O36 by Materials Project

Li24Cr11MnO36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. There are eleven inequivalent Cr+4.18+ sites. In the first Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the second Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the third Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–2.00 Å. In the fourth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the fifth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the sixth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the seventh Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the eighth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the ninth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24Mn11CrO36 by Materials Project

Li24CrMn11O36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.11 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.12 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.91–1.97 Å. There are eleven inequivalent Mn+3.82+ sites. In the first Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. In the third Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the fourth Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the fifth Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the sixth Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the seventh Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the eighth Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharin

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Cr2O9 by Materials Project

Li8Cr2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with four LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two LiO6 octahedra, edges with two CrO6 octahedra, edges with two LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three CrO6 octahedra, edges with four LiO6 octahedra, edges with four LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two CrO6 octahedra, edges with four LiO6 octahedra, edges with five LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three CrO6 octahedra, edges with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with three CrO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent CrO6 octahedra, edges with three LiO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one CrO6 octahedra, corners with five LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with two LiO6 octahedra, edges with three CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three CrO6 octahedra, corners with three LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with two LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one CrO6 octahedra, corners with two equivalent LiO6 octahedra, corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–13°. There are two shorter (2.01 Å) and three longer (2.05 Å) Li–O bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three CrO6 octahedra, edges with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two CrO6 octahedra, edges with four LiO6 octahedra, edges with five LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the fifteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with four LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with two LiO6 octahedra, edges with two CrO6 octahedra, edges with two LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, edges with three CrO6 octahedra, edges with four LiO6 octahedra, edges with four LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CrO6 octahedra, corners with three LiO5 square pyramids, edges with two LiO6 octahedra, edges with eight LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cr–O bond distances ranging from 1.83–2.04 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three LiO5 square pyramids, an edgeedge with one CrO6 octahedra, edges with three LiO6 octahedra, edges with seven LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Cr–O bond distances ranging from 1.74–2.10 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three CrO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with three LiO6 octahedra, edges with eight LiO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Cr–O bond distances ranging from 1.80–2.21 Å. In the fourth Cr5+ site, Cr5+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five LiO5 square pyramids, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, edges with seven LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.72–2.38 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form OLi5Cr octahedra that share corners with six OLi4Cr2 octahedra and edges with ten OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 2–26°. In the second O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 6–18°. In the third O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of distorted edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 7–26°. In the fourth O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 8–18°. In the fifth O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the sixth O2- site, O2- is bonded to five Li1+ and one Cr5+ atom to form a mixture of edge and corner-sharing OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 5–15°. In the seventh O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the eighth O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the tenth O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with ten OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 5–22°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Cr5+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with ten OLi5Cr octahedra. The corner-sharing oct

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24MnCr11O36 by Materials Project

Li24Cr11MnO36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. There are eleven inequivalent Cr+4.18+ sites. In the first Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the second Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the third Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. In the fourth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.93–1.97 Å. In the fifth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. In the sixth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.87–1.99 Å. In the seventh Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.87–2.00 Å. In the eighth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.87–2.00 Å. In the ninth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24TiCr11O36 by Materials Project

Li24TiCr11O36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.15 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. There are eleven inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bon

36 MATERIALS SCIENCE↗