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DOE OSTI2020

Materials Data on MnFe(PO4)2 by Materials Project

MnFe(PO4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–2.36 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.34 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–2.31 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.33 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.33 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.38 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.93–2.17 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VCrO4 by Materials Project

Li2VCrO4 is alpha Po-derived structured and 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 three VO6 octahedra, corners with three CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.18 Å) and two longer (2.19 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.16–2.23 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.04 Å) and two longer (2.08 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ 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 five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Tm6O13 by Materials Project

Ba4Tm6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.21 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.22 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.31 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.20 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.34 Å. There are twelve inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with four TmO5 trigonal bipyramids, and edges with three TmO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tm–O bond distances ranging from 2.09–2.36 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra and corners with two TmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Tm–O bond distances ranging from 2.15–2.39 Å. In the third Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with six TmO5 trigonal bipyramids, and an edgeedge with one TmO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Tm–O bond distances ranging from 2.10–2.33 Å. In the fourth Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with six TmO5 trigonal bipyramids, and an edgeedge with one TmO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Tm–O bond distances ranging from 2.10–2.33 Å. In the fifth Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra and corners with two TmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Tm–O bond distances ranging from 2.16–2.41 Å. In the sixth Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with four TmO5 trigonal bipyramids, and edges with three TmO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tm–O bond distances ranging from 2.09–2.37 Å. In the seventh Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with four TmO5 trigonal bipyramids, and edges with three TmO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tm–O bond distances ranging from 2.09–2.36 Å. In the eighth Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra and corners with two TmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Tm–O bond distances ranging from 2.16–2.41 Å. In the ninth Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with six TmO5 trigonal bipyramids, and an edgeedge with one TmO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Tm–O bond distances ranging from 2.10–2.33 Å. In the tenth Tm3+ site, Tm3+ is bonded to five O2- atoms to form TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with six TmO5 trigonal bipyramids, and an edgeedge with one TmO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tm–O bond distances ranging from 2.10–2.33 Å. In the eleventh Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra and corners with two TmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Tm–O bond distances ranging from 2.16–2.40 Å. In the twelfth Tm3+ site, Tm3+ is bonded to five O2- atoms to form distorted TmO5 trigonal bipyramids that share a cornercorner with one TmO6 octahedra, corners with four TmO5 trigonal bipyramids, and edges with three TmO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Tm–O bond distances ranging from 2.09–2.36 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form distorted edge-sharing OTm4 trigonal pyramids. In the second O2- site, O2- is bonded to four Tm3+ atoms to form distorted edge-sharing OTm4 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+ and three Tm3+ atoms to form distorted OBaTm3 tetrahedra that share corners with four OBa4Tm2 octahedra, corners with four OBaTm3 tetrahedra, and an edgeedge with one OBaTm3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–69°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the tenth O2- site, O2- is bonded to one Ba2+ and three Tm3+ atoms to form distorted OBaTm3 tetrahedra that share corners with four OBa4Tm2 octahedra, corners with four OBaTm3 tetrahedra, and an edgeedge with one OBaTm3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–70°. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the nineteenth O2- site, O2- is bonded to one Ba2+ and three Tm3+ atoms to form distorted OBaTm3 tetrahedra that share corners with four OBa4Tm2 octahedra, corners with four OBaTm3 tetrahedra, and an edgeedge with one OBaTm3 tetrahedra. The corner-sharing octahedra tilt angles range from 25–70°. In the twentieth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-first O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-second O2- site, O2- is bonded to one Ba2+ and three Tm3+ atoms to form distorted OBaTm3 tetrahedra that share corners with four OBa4Tm2 octahedra, corners with four OBaTm3 tetrahedra, and an edgeedge with one OBaTm3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–69°. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ba2+ and two Tm3+ atoms to form distorted OBa4Tm2 octahedra that share corners with two OBa4Tm2 octahedra, corners with two OBaTm3 tetrahedra, edges with two OBa4Tm2 octahedra, and faces with four OBa4Tm2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9V12Cr7O48 by Materials Project

Li9V12Cr7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two CrO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–71°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–66°. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–62°. There are a spread of V–O bond distances ranging from 1.66–1.82 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of V–O bond distances ranging from 1.64–1.86 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.64–1.83 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–66°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–66°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.65–1.83 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–62°. There are a spread of V–O bond distances ranging from 1.66–1.82 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–65°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. There are seven inequivalent Cr+3.86+ sites. In the first Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.04 Å. In the second Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Cr–O bond distances ranging from 1.89–2.03 Å. In the third Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the fourth Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the fifth Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.86–2.08 Å. In the sixth Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the seventh Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.08 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cr+3.86+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cr+3.86+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn7V12O48 by Materials Project

Li9V12Mn7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.96–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–72°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.97–2.37 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of V–O bond distances ranging from 1.65–1.80 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of V–O bond distances ranging from 1.65–1.81 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of V–O bond distances ranging from 1.64–1.85 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–68°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–68°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form distorted VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of V–O bond distances ranging from 1.63–1.91 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of V–O bond distances ranging from 1.66–1.79 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–67°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are seven inequivalent Mn+3.86+ sites. In the first Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.03 Å. In the second Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the third Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the fourth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the fifth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the sixth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.88–2.19 Å. In the seventh Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.04 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn+3.86+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn+3.86+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Nb2Fe5O12 by Materials Project

Li5Nb2Fe5O12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.02–2.08 Å. In the second Nb2+ site, Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.17 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the third O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the eighth O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the ninth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the tenth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the twelfth O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Lu6O13 by Materials Project

Ba4Lu6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.20 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.17 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.19 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.22 Å. There are twelve inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Lu–O bond distances ranging from 2.08–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.42 Å. In the third Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Lu–O bond distances ranging from 2.09–2.28 Å. In the fourth Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Lu–O bond distances ranging from 2.09–2.29 Å. In the fifth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.40 Å. In the sixth Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–O bond distances ranging from 2.08–2.34 Å. In the seventh Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–O bond distances ranging from 2.08–2.36 Å. In the eighth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.42 Å. In the ninth Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Lu–O bond distances ranging from 2.09–2.29 Å. In the tenth Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Lu–O bond distances ranging from 2.09–2.30 Å. In the eleventh Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.43 Å. In the twelfth Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–O bond distances ranging from 2.08–2.34 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 trigonal pyramids. In the second O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+ and three Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–70°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the tenth O2- site, O2- is bonded to one Ba2+ and three Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 25–70°. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the nineteenth O2- site, O2- is bonded to one Ba2+ and three Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–69°. In the twentieth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-first O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-second O2- site, O2- is bonded to one Ba2+ and three Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 25–70°. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two OBa4Lu2 octahedra, corners with two OBaLu3 tetrahedra, edges with two OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Cr12Co7O48 by Materials Project

Li9Cr12Co7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–73°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–72°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Li–O bond distances ranging from 2.13–2.30 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–72°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. There are twelve inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Cr–O bond distances ranging from 1.65–1.72 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.74 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Cr–O bond distances ranging from 1.63–1.72 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Cr–O bond distances ranging from 1.63–1.71 Å. In the fifth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. In the sixth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Cr–O bond distances ranging from 1.66–1.70 Å. In the seventh Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–61°. There are a spread of Cr–O bond distances ranging from 1.65–1.72 Å. In the eighth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Cr–O bond distances ranging from 1.62–1.70 Å. In the ninth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.72 Å. In the tenth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. In the eleventh Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the twelfth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO6 octahedra and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. There are seven inequivalent Co+2.14+ sites. In the first Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. In the second Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. In the third Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Co–O bond distances ranging from 2.03–2.11 Å. In the fourth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 1.99–2.10 Å. In the fifth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the sixth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Co–O bond distances ranging from 2.01–2.11 Å. In the seventh Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.18 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two Co+2.14+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two Co+2.14+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. I

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Li3Nb18P12(WO42)2 by Materials Project

K4Li3Nb18P12(WO42)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent WO6 octahedra, corners with six NbO6 octahedra, and edges with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. There are a spread of K–O bond distances ranging from 3.16–3.24 Å. In the second K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.83 Å) and two longer (2.84 Å) K–O bond lengths. In the third K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share edges with eight NbO6 octahedra and edges with four PO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.19–3.39 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to four O atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) K–O bond lengths. There are three inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. There are eleven inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.84–2.18 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Nb–O bond distances ranging from 1.91–2.06 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.18 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.84–2.18 Å. In the fifth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Nb–O bond distances ranging from 1.85–2.22 Å. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.83–2.22 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Nb–O bond distances ranging from 1.87–2.08 Å. In the ninth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with four NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Nb–O bond distances ranging from 1.86–2.09 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Nb–O bond distances ranging from 1.87–2.13 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, corners with two PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Nb–O bond distances ranging from 1.85–2.21 Å. W is bonded to six O atoms to form WO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of W–O bond distances ranging from 1.80–2.16 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra, corners with two equivalent WO6 octahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–46°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–43°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are fifty inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Nb and one W atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to one K, one W, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one K and two Nb atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Nb, and one P atom. In the twenty-fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Nb, and one P atom. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9V12Fe7O48 by Materials Project

Li9V12Fe7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the third Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. In the fourth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.17 Å. In the seventh Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the eighth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with two FeO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Li–O bond distances ranging from 2.11–2.20 Å. In the ninth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. There are twelve inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. There are a spread of V–O bond distances ranging from 1.71–1.85 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the fourth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. In the fifth V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the sixth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–65°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. In the seventh V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–65°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. In the eighth V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the ninth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the tenth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the eleventh V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the twelfth V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the second O site, O is bonded in a trigonal planar geometry to two Li and one V atom. In the third O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Li and one V atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Li and one V atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one V and two Fe atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one Fe atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one V and two Fe atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one Fe atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two Li and one V atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Li and one V atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Li and one V atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Li, one V, and one Fe atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn7V12O48 by Materials Project

Li9V12Mn7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Li–O bond distances ranging from 2.04–2.27 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Li–O bond distances ranging from 2.02–2.33 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 1.99–2.32 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–68°. There are a spread of V–O bond distances ranging from 1.73–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–65°. There are a spread of V–O bond distances ranging from 1.65–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of V–O bond distances ranging from 1.64–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–63°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–64°. There is three shorter (1.74 Å) and one longer (1.87 Å) V–O bond length. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MnO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–59°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–58°. There are a spread of V–O bond distances ranging from 1.68–1.85 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of V–O bond distances ranging from 1.65–1.81 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and corners with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of V–O bond distances ranging from 1.69–1.78 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and corners with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of V–O bond distances ranging from 1.68–1.78 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–67°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are seven inequivalent Mn+3.86+ sites. In the first Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two LiO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.93–2.25 Å. In the second Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the third Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.95 Å. In the fourth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the fifth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.88–2.09 Å. In the sixth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.88–2.08 Å. In the seventh Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 1.87–1.97 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.86+ atom. In the nineteen

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co3Cu5O24 by Materials Project

Ba3Sr5Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.86 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.86 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.81 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.85–2.04 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–1.99 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.00 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.07 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with five OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O site, O is bonded to two Ba, two Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with four OBaSr3CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the sixth O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the seventh O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eighth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the ninth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with twelve OBa2Sr2CoCu octahedra and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the tenth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the thirteenth O site, O is bonded in a distorted linear geometry to four Sr and two Cu atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the fifteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the sixteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the seventeenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form a mixture of distorted face and corner-sharing OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the eighteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the nineteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twentieth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-first O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twenty-second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-third O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twenty-fourth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2Cu2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4Co3Cu5O24 by Materials Project

Ba4Sr4Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–2.09 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Cu–O bond lengths are 1.99 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the sixth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the seventeenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the eighteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the nineteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the twentieth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the twenty-first O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with twelve OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-shari

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4CoO12 by Materials Project

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.06–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.09–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.05–2.42 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 four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mn–O bond distances ranging from 1.82–2.05 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mn–O bond distances ranging from 1.83–2.05 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. Co4+ 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 MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.92–2.22 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+3.25+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+3.25+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to five Li1+ and one Mn+3.25+ atom to form OLi5Mn octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+3.25+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn+3.25+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the tenth O2- site, O2- is bonded to five Li1+ and one Mn+3.25+ atom to form OLi5Mn octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the twelfth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4CoO12 by Materials Project

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three MnO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.08–2.37 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Li–O bond distances ranging from 2.01–2.62 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.05–2.53 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.11–2.20 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 two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 1.99–2.32 Å. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.93–2.31 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Mn–O bond distances ranging from 1.83–2.07 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 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 4–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.30 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 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 5–7°. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.74–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+3.25+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+3.25+ atom to form OLi5Mn octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+3.25+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.25+ atoms to form distorted OLi4Mn2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–18°. In the tenth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ti3Si2GeO15 by Materials Project

Ca3Ti3GeSi2O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.61 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.61 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.70 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.70 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.70 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.68 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.68 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.82–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.82–2.07 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ti–O bond distances ranging from 1.81–2.06 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.81–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.81–2.07 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.81–2.07 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. All Ge–O bond lengths are 1.77 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. All Ge–O bond lengths are 1.77 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the twenty-sixth O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4CoO12 by Materials Project

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 octahedra, and edges with six 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 second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.00–2.42 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.12–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, edges with five MnO6 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 2.00–2.27 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 two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 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 5–7°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.83–2.05 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 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 3–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 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 5–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.74–2.21 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+3.25+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the sixth O2- site, O2- is bonded to five Li1+ and one Mn+3.25+ atom to form OLi5Mn octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+3.25+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.25+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the tenth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 five CoO6 octahedra, edges with two MnO6 octahedra, edges with two CoO6 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 2.03–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.04–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.06–2.17 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 five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 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 2.04–2.28 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 two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mn–O bond distances ranging from 1.91–2.20 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Co–O bond distances ranging from 1.85–2.22 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.84–1.96 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to four Li1+ and two Co+2.67+ atoms to form distorted OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the third O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.67+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the seventh O2- site, O2- is bonded to four Li1+ and two Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.67+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the ninth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O2- site, O2- is bonded to four Li1+ and two Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗