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DOE OSTI2020

Materials Data on Li11Cr3Fe3O16 by Materials Project

Li11Cr3Fe3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.98 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two FeO6 octahedra, edges with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–68°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, edges with four CrO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two FeO6 octahedra, edges with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–68°. 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 five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CrO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four LiO5 trigonal bipyramids, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–65°. There are a spread of Li–O bond distances ranging from 2.03–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, edges with two equivalent CrO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.27 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one CrO6 octahedra, edges with two FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–69°. There are a spread of Li–O bond distances ranging from 1.86–1.89 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.90–2.05 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cr4+ atoms to form OLi3Cr2 trigonal bipyramids that share corners with three equivalent OLi4Cr2 octahedra, corners with four OLi3CrFe square pyramids, corners with four OLi2CrFe2 trigonal bipyramids, edges with three OLi3Cr2Fe octahedra, and edges with two OLi3CrFe square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. In the second O2- site, O2- is bonded to three Li1+, one Cr4+, and one Fe3+ atom to form distorted OLi3CrFe square pyramids that share corners with four OLi3Cr2 trigonal bipyramids, an edgeedge with one OLi4Fe2 octahedra, an edgeedge with one OLi3CrFe2 pentagonal pyramid, edges with two equivalent OLi3CrFe square pyramids, and edges with two OLi2CrFe2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+, one Cr4+, and one Fe3+ atom to form distorted OLi3CrFe square pyramids that share corners with three equivalent OLi4CrFe octahedra, corners with four OLi3Cr2 trigonal bipyramids, edges with three OLi3Cr2Fe octahedra, edges with two equivalent OLi3CrFe square pyramids, and edges with two OLi3Cr2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the fourth O2- site, O2- is bonded to two Li1+, one Cr4+, and two Fe3+ atoms to form OLi2CrFe2 trigonal bipyramids that share corners with three equivalent OLi3CrFe2 pentagonal pyramids, corners with four OLi3CrFe square pyramids, corners with four OLi3Cr2 trigonal bipyramids, an edgeedge with one OLi4Fe2 octahedra, and edges with two OLi3CrFe square pyramids. In the fifth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Fe3+ atoms to form distorted OLi3CrFe2 pentagonal pyramids that share corners with two equivalent OLi3Cr2Fe octahedra, corners with three equivalent OLi2CrFe2 trigonal bipyramids, edges with five OLi4Cr2 octahedra, edges with two OLi3CrFe square pyramids, and an edgeedge with one OLi3Fe2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–22°. In the sixth O2- site, O2- is bonded to three Li1+, one Cr4+, and one Fe3+ atom to form distorted OLi3CrFe square pyramids that share corners with four OLi3Cr2 trigonal bipyramids, an edgeedge with one OLi4Fe2 octahedra, an edgeedge with one OLi3CrFe2 pentagonal pyramid, edges with two equivalent OLi3CrFe square pyramids, and edges with two OLi2CrFe2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three Li1+ and two Fe3+ atoms to form OLi3Fe2 trigonal bipyramids that share corners with three equivalent OLi4Fe2 octahedra, corners with four OLi3CrFe square pyramids, corners with four OLi3Cr2 trigonal bipyramids, an edgeedge with one OLi3CrFe2 pentagonal pyramid, and edges with two OLi3CrFe square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr4+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded to three Li1+, one Cr4+, and one Fe3+ atom to form distorted OLi3CrFe square pyramids that share corners with three equivalent OLi4CrFe octahedra, corners with four OLi3Cr2 trigonal bipyramids, edges with three OLi3Cr2Fe octahedra, edges with two equivalent OLi3CrFe square pyramids, and edges with two OLi3Cr2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the tenth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form OLi4Cr2 octahedra that share corners with two equivalent OLi4Fe2 octahedra, corners with three equivalent OLi3Cr2 trigonal bipyramids, edges with six OLi3Cr2Fe octahedra, an edgeedge with one OLi3CrFe2 pentagonal pyramid, edges with two OLi3CrFe square pyramids, and an edgeedge with one OLi2Cr2Fe trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–30°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr4+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded to four Li1+, one Cr4+, and one Fe3+ atom to form distorted OLi4CrFe octahedra that share corners with two OLi3Cr2Fe octahedra, corners with three equivalent OLi3CrFe square pyramids, edges with five OLi3Cr2Fe octahedra, an edgeedge with one OLi3CrFe2 pentagonal pyramid, an edgeedge with one OLi3CrFe square pyramid, and edges with two OLi3Cr2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–85°. In the thirteenth O2- site, O2- is bonded to two Li1+, two Cr4+, and one Fe3+ atom to form OLi2Cr2Fe trigonal bipyramids that share corners with three equivalent OLi3Cr2Fe octahedra, corners with four OLi3CrFe square pyramids, corners with four OLi3Cr2 trigonal bipyramids, edges with three OLi4Cr2 octahedra, and edges with two OLi3CrFe square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the fourteenth O2- site, O2- is bonded to four Li1+, one Cr4+, and one Fe3+ atom to form OLi4CrFe octahedra that share corners with two OLi3Cr2Fe octahedra, corners with three equivalent OLi3CrFe square pyramids, edges with five OLi3Cr2Fe octahedra, an edgeedge with one OLi3CrFe2 pentagonal pyramid, an edgeedge with one OLi3CrFe square pyramid, and edges with two OLi3Cr2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–86°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 octahedra that share corners with four OLi4Cr2 octahedra, corners with three equivalent OLi3Fe2 trigonal bipyramids, edges with two equ

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one CoO6 pentagonal pyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the second 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 FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.21 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, corners with two FeO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.22 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 three FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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 LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Mn–O bond distances ranging from 2.15–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.27 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.12–2.27 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Co–O bond distances ranging from 2.06–2.38 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Co–O bond distances ranging from 2.11–2.21 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Co–O bond distances ranging from 2.08–2.25 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.09–2.24 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 a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 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, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg14BO15 by Materials Project

RbMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.38–2.82 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with two equivalent MgO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with six MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with four MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 2.00–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, corners with three MgO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, and edges with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Mg–O bond distances ranging from 1.99–2.53 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, edges with three MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 1.99–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with four MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 1.94–2.27 Å. In the sixth Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.21 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with four MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–70°. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the eighth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with four MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.12–2.28 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, corners with four MgO5 trigonal bipyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.28 Å. In the tenth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with five MgO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 77°. There are a spread of Mg–O bond distances ranging from 2.00–2.22 Å. B is bonded in a bent 150 degrees geometry to two equivalent O atoms. Both B–O bond lengths are 1.45 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with two equivalent ORbMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four OMg5 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the third O site, O is bonded to five Mg atoms to form OMg5 trigonal bipyramids that share corners with two equivalent ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OMg5 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one ORb2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to five Mg atoms to form distorted OMg5 trigonal bipyramids that share corners with four OMg6 octahedra, corners with five OMg5 trigonal bipyramids, edges with two equivalent ORbMg5 octahedra, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–76°. In the sixth O site, O is bonded to two equivalent Rb and three Mg atoms to form ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the seventh O site, O is bonded in a distorted square co-planar geometry to four Mg atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with three OMg5 trigonal bipyramids, edges with eight ORbMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OMg5 trigonal bipyramids, and edges with six OMg6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the tenth O site, O is bonded in a 1-coordinate geometry to one Rb, three Mg, and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, corners with two equivalent OMg5 trigonal bipyramids, edges with five ORbMg5 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one OMg5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2CoP3 by Materials Project

Cr2CoP3 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent CoP6 octahedra, corners with eight CrP6 octahedra, edges with four CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Cr–P bond distances ranging from 2.26–2.37 Å. In the second Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent CoP6 octahedra, corners with eight CrP6 octahedra, edges with four CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Cr–P bond distances ranging from 2.26–2.38 Å. In the third Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with four equivalent CoP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four CoP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cr–P bond distances ranging from 2.30–2.39 Å. In the fourth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with four equivalent CoP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four CoP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Cr–P bond distances ranging from 2.32–2.41 Å. In the fifth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four CoP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Cr–P bond distances ranging from 2.31–2.40 Å. In the sixth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight CoP6 octahedra, edges with two equivalent CrP6 octahedra, edges with two equivalent CoP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Cr–P bond distances ranging from 2.32–2.40 Å. In the seventh Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight CoP6 octahedra, edges with two equivalent CrP6 octahedra, edges with two equivalent CoP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Cr–P bond distances ranging from 2.31–2.43 Å. In the eighth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight CoP6 octahedra, edges with two equivalent CrP6 octahedra, edges with four CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Cr–P bond distances ranging from 2.32–2.42 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six P3- atoms to form distorted CoP6 octahedra that share corners with four equivalent CoP6 octahedra, corners with eight CrP6 octahedra, edges with two equivalent CoP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Co–P bond distances ranging from 2.24–2.37 Å. In the second Co3+ site, Co3+ is bonded to six P3- atoms to form distorted CoP6 octahedra that share corners with eight CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CoP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Co–P bond distances ranging from 2.28–2.36 Å. In the third Co3+ site, Co3+ is bonded to six P3- atoms to form distorted CoP6 octahedra that share corners with eight CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CoP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Co–P bond distances ranging from 2.28–2.36 Å. In the fourth Co3+ site, Co3+ is bonded to six P3- atoms to form distorted CoP6 octahedra that share corners with four equivalent CoP6 octahedra, corners with eight CrP6 octahedra, edges with two equivalent CoP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Co–P bond distances ranging from 2.25–2.37 Å. There are twelve inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to five Cr3+ and one Co3+ atom. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two Co3+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to five Cr3+ and one Co3+ atom. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two Co3+ atoms. In the fifth P3- site, P3- is bonded in a 6-coordinate geometry to five Cr3+ and one Co3+ atom. In the sixth P3- site, P3- is bonded in a 6-coordinate geometry to five Cr3+ and one Co3+ atom. In the seventh P3- site, P3- is bonded in a 6-coordinate geometry to two Cr3+ and four Co3+ atoms. In the eighth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two equivalent Co3+ atoms. In the ninth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two equivalent Co3+ atoms. In the tenth P3- site, P3- is bonded in a 6-coordinate geometry to two Cr3+ and four Co3+ atoms. In the eleventh P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two equivalent Co3+ atoms. In the twelfth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the second 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 FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.28 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.27 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Co–O bond distances ranging from 2.10–2.24 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.09–2.24 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 a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 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, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bon

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni11(GeTe2)2 by Materials Project

Ni11(GeTe2)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ni11(GeTe2)2 sheet oriented in the (0, 0, 1) direction. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni, two equivalent Ge, and two equivalent Te atoms to form distorted NiNi8Ge2Te2 cuboctahedra that share corners with four equivalent NiNi8Ge2Te2 cuboctahedra, edges with four equivalent NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, edges with four equivalent NiNi4Te5 square pyramids, faces with two equivalent GeNi12 cuboctahedra, faces with ten NiNi8Ge2Te2 cuboctahedra, faces with two equivalent TeNi8 hexagonal bipyramids, and faces with two equivalent NiNi4Te5 square pyramids. There are a spread of Ni–Ni bond distances ranging from 2.50–2.71 Å. Both Ni–Ge bond lengths are 2.49 Å. Both Ni–Te bond lengths are 2.60 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Ge, and two equivalent Te atoms. There are two shorter (2.51 Å) and four longer (2.62 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Te bond lengths are 2.52 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Ge, and two equivalent Te atoms. There are two shorter (2.51 Å) and four longer (2.62 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Te bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Ge, and two equivalent Te atoms. There are two shorter (2.50 Å) and four longer (2.62 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Te bond lengths are 2.51 Å. In the fifth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent NiNi8Ge4 cuboctahedra, and faces with four equivalent GeNi12 cuboctahedra. All Ni–Ge bond lengths are 2.62 Å. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with eight equivalent NiNi8Ge2Te2 cuboctahedra, edges with four equivalent NiNi4Te5 square pyramids, faces with four equivalent GeNi12 cuboctahedra, faces with eight NiNi8Ge2Te2 cuboctahedra, and a faceface with one TeNi8 hexagonal bipyramid. All Ni–Ge bond lengths are 2.62 Å. In the seventh Ni site, Ni is bonded to four equivalent Ni and five Te atoms to form distorted NiNi4Te5 square pyramids that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Te5 square pyramids, edges with twelve NiNi8Ge2Te2 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, a faceface with one GeNi12 cuboctahedra, faces with four equivalent NiNi8Ge2Te2 cuboctahedra, and faces with four equivalent NiNi4Te5 square pyramids. There are one shorter (2.51 Å) and four longer (2.62 Å) Ni–Te bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, faces with four equivalent NiNi8Ge4 cuboctahedra, and faces with four equivalent GeNi12 cuboctahedra. In the second Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Te5 square pyramids, edges with eight equivalent NiNi8Ge2Te2 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with four equivalent GeNi12 cuboctahedra, faces with eight NiNi8Ge2Te2 cuboctahedra, and a faceface with one NiNi4Te5 square pyramid. There are four inequivalent Te sites. In the first Te site, Te is bonded to eight Ni atoms to form distorted TeNi8 hexagonal bipyramids that share corners with four equivalent NiNi8Ge4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge2Te2 cuboctahedra, edges with four equivalent NiNi4Te5 square pyramids, faces with five NiNi8Ge2Te2 cuboctahedra, and faces with four equivalent TeNi8 hexagonal bipyramids. In the second Te site, Te is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to five Ni atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CeY3Cu4(RuO10)2 by Materials Project

Sr4CeY3Cu4(RuO10)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.13 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–2.93 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–3.16 Å. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.49 Å) Ce–O bond lengths. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.62 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.62 Å) Y–O bond lengths. There are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is five shorter (1.93 Å) and one longer (1.98 Å) Ru–O bond length. In the second Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ru–O bond distances ranging from 1.92–2.00 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and one longer (2.14 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and one longer (2.27 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and one longer (2.17 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and one longer (2.29 Å) Cu–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with six equivalent OY4 tetrahedra, edges with two equivalent OSr2Y2Cu2 octahedra, an edgeedge with one OY4 tetrahedra, and faces with four equivalent OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with six equivalent OY4 tetrahedra, edges with two equivalent OSr2Y2Cu2 octahedra, an edgeedge with one OY4 tetrahedra, and faces with four equivalent OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Ru6+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuRu octahedra. The corner-sharing octahedral tilt angles are 6°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ru6+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded to four equivalent Sr2+, one Ru6+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuRu octahedra. The corner-sharing octahedral tilt angles are 11°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ru6+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded to two equivalent Ce3+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with twelve OSr2Y2Cu2 octahedra, corners with four equivalent OY4 tetrahedra, edges with two OSr2Y2Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–70°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6SnSb by Materials Project

Ni6SnSb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.73 Å. Both Ni–Sn bond lengths are 2.62 Å. There are one shorter (2.61 Å) and one longer (2.63 Å) Ni–Sb bond lengths. In the second Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.73 Å. Both Ni–Sn bond lengths are 2.62 Å. There are one shorter (2.61 Å) and one longer (2.63 Å) Ni–Sb bond lengths. In the third Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.70 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ni–Sn bond lengths. Both Ni–Sb bond lengths are 2.61 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.70 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ni–Sn bond lengths. Both Ni–Sb bond lengths are 2.61 Å. In the fifth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with eight equivalent SnNi12 cuboctahedra, corners with ten NiNi8Sn2Sb2 cuboctahedra, edges with eighteen NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Both Ni–Sn bond lengths are 2.65 Å. Both Ni–Sb bond lengths are 2.68 Å. In the sixth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with eight equivalent SbNi12 cuboctahedra, corners with ten NiNi8Sn2Sb2 cuboctahedra, edges with eighteen NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Both Ni–Sn bond lengths are 2.69 Å. Both Ni–Sb bond lengths are 2.65 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with two equivalent SnNi12 cuboctahedra, corners with sixteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Sb is bonded to twelve Ni atoms to form SbNi12 cuboctahedra that share corners with two equivalent SbNi12 cuboctahedra, corners with sixteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeMg6 by Materials Project

CaMg6Ce is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form CaCe2Mg10 cuboctahedra that share corners with six equivalent CaCe2Mg10 cuboctahedra, corners with twelve MgCa2Ce2Mg8 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.20–3.40 Å. Both Ca–Ce bond lengths are 3.41 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.41 Å. Both Mg–Ce bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.30 Å. Both Mg–Ce bond lengths are 3.26 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form MgCa2Mg10 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with six equivalent CeCa2Mg10 cuboctahedra, and faces with twelve MgCa2Ce2Mg8 cuboctahedra. There are four shorter (3.29 Å) and two longer (3.32 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.40 Å. There are one shorter (3.17 Å) and one longer (3.41 Å) Mg–Ce bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–Mg bond lengths. There are one shorter (3.17 Å) and one longer (3.41 Å) Mg–Ce bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, faces with six equivalent CaCe2Mg10 cuboctahedra, and faces with twelve MgCa2Ce2Mg8 cuboctahedra. Both Mg–Ce bond lengths are 3.40 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form CeCa2Mg10 cuboctahedra that share corners with six equivalent CeCa2Mg10 cuboctahedra, corners with twelve MgCa2Ce2Mg8 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPdRuRh by Materials Project

MoRuRhPd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo, three equivalent Ru, and three equivalent Rh atoms to form MoMo6Ru3Rh3 cuboctahedra that share corners with six equivalent MoMo6Ru3Rh3 cuboctahedra, corners with twelve equivalent PdPd6Ru3Rh3 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, faces with two equivalent PdPd6Ru3Rh3 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, and faces with six equivalent RhMo3Pd3Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Ru bond lengths are 2.67 Å. All Mo–Rh bond lengths are 2.69 Å. Ru is bonded to three equivalent Mo, six equivalent Ru, and three equivalent Pd atoms to form RuMo3Pd3Ru6 cuboctahedra that share corners with six equivalent RuMo3Pd3Ru6 cuboctahedra, corners with twelve equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent RhMo3Pd3Rh6 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å. All Ru–Pd bond lengths are 2.79 Å. Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with twelve equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent RuMo3Pd3Ru6 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.83 Å. Pd is bonded to three equivalent Ru, three equivalent Rh, and six equivalent Pd atoms to form PdPd6Ru3Rh3 cuboctahedra that share corners with six equivalent PdPd6Ru3Rh3 cuboctahedra, corners with twelve equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6GaGe by Materials Project

Mn6GaGe is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GeMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GeMn12 cuboctahedra, edges with four equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.67 Å. Both Mn–Ga bond lengths are 2.59 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GeMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GeMn12 cuboctahedra, edges with four equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.67 Å. Both Mn–Ga bond lengths are 2.60 Å. Both Mn–Ge bond lengths are 2.59 Å. In the third Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GeMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GeMn12 cuboctahedra, edges with four equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Mn–Mn bond lengths. Both Mn–Ga bond lengths are 2.59 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ge bond lengths. In the fourth Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GaMn12 cuboctahedra, edges with four equivalent GeMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.47–2.70 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ga bond lengths. Both Mn–Ge bond lengths are 2.60 Å. In the fifth Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GaMn12 cuboctahedra, edges with four equivalent GeMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.70 Å) Mn–Mn bond lengths. Both Mn–Ga bond lengths are 2.59 Å. Both Mn–Ge bond lengths are 2.61 Å. In the sixth Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GaMn12 cuboctahedra, edges with four equivalent GeMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ga bond lengths. Both Mn–Ge bond lengths are 2.60 Å. Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share corners with six equivalent GaMn12 cuboctahedra, corners with twelve MnMn8Ga2Ge2 cuboctahedra, edges with eighteen MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with six equivalent GeMn12 cuboctahedra, and faces with twelve MnMn8Ga2Ge2 cuboctahedra. Ge is bonded to twelve Mn atoms to form GeMn12 cuboctahedra that share corners with six equivalent GeMn12 cuboctahedra, corners with twelve MnMn8Ga2Ge2 cuboctahedra, edges with eighteen MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, faces with six equivalent GaMn12 cuboctahedra, and faces with twelve MnMn8Ga2Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Zn2Cu5 by Materials Project

Ce2Cu5Zn2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to nine equivalent Cu and three equivalent Zn atoms. There are six shorter (3.07 Å) and three longer (3.12 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.06 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the sixth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five Ce, six Cu, and one Zn atom to form distorted CuCe5ZnCu6 cuboctahedra that share corners with eight ZnCe4Zn4Cu4 cuboctahedra, corners with nine equivalent CuCe5ZnCu6 cuboctahedra, edges with four equivalent CuCe5ZnCu6 cuboctahedra, edges with four ZnCe4Zn4Cu4 cuboctahedra, faces with four ZnCe4Zn4Cu4 cuboctahedra, and faces with ten equivalent CuCe5ZnCu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.62 Å. The Cu–Zn bond length is 2.64 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Cu, and three Zn atoms. All Cu–Zn bond lengths are 2.61 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Cu, and three Zn atoms. All Cu–Zn bond lengths are 2.59 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to four Ce, four Cu, and four Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.61 Å. All Zn–Zn bond lengths are 2.61 Å. In the second Zn site, Zn is bonded to six equivalent Ce and six equivalent Cu atoms to form ZnCe6Cu6 cuboctahedra that share corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with six equivalent ZnCe6Cu6 cuboctahedra, and faces with eighteen equivalent CuCe5ZnCu6 cuboctahedra. In the third Zn site, Zn is bonded to four Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.61 Å. In the fourth Zn site, Zn is bonded to four equivalent Ce, four Cu, and four Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.59 Å. All Zn–Zn bond lengths are 2.61 Å. In the fifth Zn site, Zn is bonded to four equivalent Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.59 Å. In the sixth Zn site, Zn is bonded to four Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.61 Å) Zn–Cu bond lengths. All Zn–Zn bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge9(Sb5Te12)2 by Materials Project

Ge9(Sb5Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ge–Te bond distances ranging from 2.80–3.42 Å. In the second Ge4+ site, Ge4+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.74–3.46 Å. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four equivalent GeTe6 octahedra, edges with six SbTe6 octahedra, and edges with four equivalent GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ge–Te bond distances ranging from 2.88–3.33 Å. In the fourth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ge–Te bond distances ranging from 2.85–3.31 Å. In the fifth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share a cornercorner with one SbTe6 octahedra, corners with four equivalent GeTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ge–Te bond distances ranging from 2.68–3.38 Å. In the sixth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with five GeTe6 octahedra and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ge–Te bond distances ranging from 2.78–3.42 Å. In the seventh Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share corners with four SbTe6 octahedra, corners with four equivalent GeTe5 square pyramids, edges with two equivalent SbTe6 octahedra, and edges with four equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 82–84°. There are a spread of Ge–Te bond distances ranging from 2.65–3.24 Å. In the eighth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with six GeTe6 octahedra and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ge–Te bond distances ranging from 2.77–3.43 Å. In the ninth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ge–Te bond distances ranging from 2.85–3.36 Å. There are ten inequivalent Sb+1.20+ sites. In the first Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with five SbTe6 octahedra, corners with two equivalent GeTe5 square pyramids, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Sb–Te bond distances ranging from 2.87–3.29 Å. In the second Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Sb–Te bond distances ranging from 2.81–3.40 Å. In the third Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Sb–Te bond distances ranging from 2.82–3.37 Å. In the fourth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share a cornercorner with one GeTe6 octahedra, corners with five SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.79–3.45 Å. In the fifth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Sb–Te bond distances ranging from 2.86–3.34 Å. In the sixth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, corners with two equivalent GeTe5 square pyramids, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Sb–Te bond distances ranging from 2.93–3.19 Å. In the seventh Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with two equivalent GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Sb–Te bond distances ranging from 2.82–3.44 Å. In the eighth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Sb–Te bond distances ranging from 2.83–3.38 Å. In the ninth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Sb–Te bond distances ranging from 2.78–3.52 Å. In the tenth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Sb–Te bond distances ranging from 3.03–3.15 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form TeGeSb4 square pyramids that share a cornercorner with one TeGe2Sb4 octahedra, corners with four equivalent TeGeSb4 square pyramids, and edges with eight TeGe4Sb2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two equivalent Sb+1.20+ atoms. In the third Te2- site, Te2- is bonded in a distorted T-shaped geometry to one Ge4+ and two equivalent Sb+1.20+ atoms. In the fourth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe2Sb4 octahedra and a cornercorner with one TeGeSb4 square pyramid. The corner-sharing octahedra tilt angles range from 11–15°. In the fifth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe4Sb2 octahedra, a cornercorner with one TeGeSb4 square pyramid, edges with four TeGe4Sb2 octahedra, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. In the sixth Te2- site, Te2- is bonded to four Ge4+ and two equivalent Sb+1.20+ atoms to form corner-sharing TeGe4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the seventh Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form TeGeSb4 square pyramids that share corners with four equivalent TeGeSb4 square pyramids, edges with two equivalent TeGe4Sb2 octahedra, and edges with six TeGeSb4 square pyramids. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Ge4+ and two equivalent Sb+1.20+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted square co-planar geometry to four Sb+1.20+ atoms. In the tenth Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form distorted TeGeSb4 square pyramids that share a cornercorner with one TeGe2Sb4 octahedra, corners with four equivalent TeGeSb4 square pyramids, and edges with eight TeGe4Sb2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to three Ge4+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+1.20+ atom. In the thirteenth Te2- site, Te2- is bonded to four Ge4+ and one Sb+1.20+ atom to form TeGe4Sb square pyramids that share corners with six TeGeSb4 square pyramids, edges with four equivalent TeGe4Sb2 octahedra, and edges with two equivalent TeGeSb4 square pyramids. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the sixteenth Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, edges with eight TeGe4Sb2 octahedra, and edges with four TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the seventeenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the nineteenth Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, corners with two equivalent TeGeSb4 square pyramids, and edges with six TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 6–16°. In the twentieth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the twenty-first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the twenty-second Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, edges with eight TeGe4Sb2 octahedra, and edges with four TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. In the twenty-third Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form distorted TeGeSb4 square pyramids that share corners with three TeGe4Sb2 octahedra, corners with six TeGeSb4 square pyramids, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 10–87°. In the twenty-fourth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe2Sb4 octahedra, a cornercorner with one TeGeSb4 square pyramid, edges with four TeGe4Sb2 octahedra, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 10–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag11Hg9 by Materials Project

Ag11Hg9 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eleven inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve HgAg6Hg6 cuboctahedra, edges with eighteen AgAg12 cuboctahedra, faces with two HgAg6Hg6 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.92 Å) and six longer (3.22 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve HgAg6Hg6 cuboctahedra, edges with eighteen AgAg9Hg3 cuboctahedra, faces with two HgAg3Hg9 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.88–3.22 Å. In the third Ag site, Ag is bonded to six equivalent Ag and six Hg atoms to form distorted AgAg6Hg6 cuboctahedra that share corners with six equivalent HgHg12 cuboctahedra, corners with twelve AgAg6Hg6 cuboctahedra, edges with six equivalent AgAg6Hg6 cuboctahedra, edges with twelve HgAg3Hg9 cuboctahedra, faces with seven AgAg6Hg6 cuboctahedra, and faces with thirteen HgAg3Hg9 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. There are three shorter (2.93 Å) and three longer (2.95 Å) Ag–Hg bond lengths. In the fourth Ag site, Ag is bonded to six equivalent Ag and six Hg atoms to form distorted AgAg6Hg6 cuboctahedra that share corners with eighteen AgAg6Hg6 cuboctahedra, edges with six equivalent AgAg6Hg6 cuboctahedra, edges with twelve HgAg6Hg6 cuboctahedra, faces with eight AgAg6Hg6 cuboctahedra, and faces with twelve HgAg6Hg6 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. All Ag–Hg bond lengths are 2.96 Å. In the fifth Ag site, Ag is bonded to six equivalent Ag and six Hg atoms to form distorted AgAg6Hg6 cuboctahedra that share corners with eighteen AgAg6Hg6 cuboctahedra, edges with six equivalent AgAg6Hg6 cuboctahedra, edges with twelve HgAg6Hg6 cuboctahedra, faces with eight AgAg6Hg6 cuboctahedra, and faces with twelve HgAg6Hg6 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. There are three shorter (2.97 Å) and three longer (2.99 Å) Ag–Hg bond lengths. In the sixth Ag site, Ag is bonded to six equivalent Ag and six Hg atoms to form distorted AgAg6Hg6 cuboctahedra that share corners with eighteen AgAg6Hg6 cuboctahedra, edges with six equivalent AgAg6Hg6 cuboctahedra, edges with twelve HgAg6Hg6 cuboctahedra, faces with eight AgAg6Hg6 cuboctahedra, and faces with twelve HgAg6Hg6 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Ag–Hg bond lengths. In the seventh Ag site, Ag is bonded to nine Ag and three equivalent Hg atoms to form distorted AgAg9Hg3 cuboctahedra that share corners with eighteen AgAg6Hg6 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent HgAg6Hg6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. All Ag–Hg bond lengths are 3.02 Å. In the eighth Ag site, Ag is bonded to nine Ag and three equivalent Hg atoms to form distorted AgAg9Hg3 cuboctahedra that share corners with eighteen AgAg9Hg3 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent HgAg6Hg6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. All Ag–Hg bond lengths are 3.02 Å. In the ninth Ag site, Ag is bonded to nine Ag and three equivalent Hg atoms to form distorted AgAg9Hg3 cuboctahedra that share corners with eighteen AgAg9Hg3 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg9Hg3 cuboctahedra, faces with six equivalent HgAg6Hg6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. All Ag–Hg bond lengths are 3.00 Å. In the tenth Ag site, Ag is bonded to nine Ag and three equivalent Hg atoms to form distorted AgAg9Hg3 cuboctahedra that share corners with six equivalent HgHg12 cuboctahedra, corners with twelve AgAg9Hg3 cuboctahedra, edges with six equivalent HgAg3Hg9 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with seven HgAg3Hg9 cuboctahedra, and faces with thirteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. All Ag–Hg bond lengths are 2.97 Å. In the eleventh Ag site, Ag is bonded to six equivalent Ag and six Hg atoms to form distorted AgAg6Hg6 cuboctahedra that share corners with eighteen AgAg6Hg6 cuboctahedra, edges with six equivalent AgAg6Hg6 cuboctahedra, edges with twelve HgAg6Hg6 cuboctahedra, faces with eight AgAg6Hg6 cuboctahedra, and faces with twelve HgAg6Hg6 cuboctahedra. All Ag–Ag bond lengths are 3.22 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Ag–Hg bond lengths. There are nine inequivalent Hg sites. In the first Hg site, Hg is bonded to three equivalent Ag and nine Hg atoms to form distorted HgAg3Hg9 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve HgAg3Hg9 cuboctahedra, edges with six equivalent AgAg9Hg3 cuboctahedra, edges with twelve HgAg3Hg9 cuboctahedra, faces with seven AgAg12 cuboctahedra, and faces with thirteen HgAg3Hg9 cuboctahedra. There are three shorter (3.18 Å) and six longer (3.22 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to three equivalent Ag and nine Hg atoms to form distorted HgAg3Hg9 cuboctahedra that share corners with eighteen HgAg3Hg9 cuboctahedra, edges with six equivalent AgAg6Hg6 cuboctahedra, edges with twelve HgHg12 cuboctahedra, faces with six equivalent AgAg6Hg6 cuboctahedra, and faces with fourteen HgAg3Hg9 cuboctahedra. There are three shorter (3.18 Å) and six longer (3.22 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded to six Ag and six equivalent Hg atoms to form distorted HgAg6Hg6 cuboctahedra that share corners with eighteen HgAg6Hg6 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg6Hg6 cuboctahedra, faces with eight HgAg6Hg6 cuboctahedra, and faces with twelve AgAg6Hg6 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å. In the fourth Hg site, Hg is bonded to six Ag and six equivalent Hg atoms to form distorted HgAg6Hg6 cuboctahedra that share corners with eighteen HgAg6Hg6 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg6Hg6 cuboctahedra, faces with eight HgAg6Hg6 cuboctahedra, and faces with twelve AgAg6Hg6 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å. In the fifth Hg site, Hg is bonded to six Ag and six equivalent Hg atoms to form distorted HgAg6Hg6 cuboctahedra that share corners with eighteen HgAg3Hg9 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg6Hg6 cuboctahedra, faces with eight HgAg3Hg9 cuboctahedra, and faces with twelve AgAg6Hg6 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å. In the sixth Hg site, Hg is bonded to six Ag and six equivalent Hg atoms to form distorted HgAg6Hg6 cuboctahedra that share corners with eighteen HgAg6Hg6 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg6Hg6 cuboctahedra, faces with eight HgAg6Hg6 cuboctahedra, and faces with twelve AgAg6Hg6 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å. In the seventh Hg site, Hg is bonded to six Ag and six equivalent Hg atoms to form distorted HgAg6Hg6 cuboctahedra that share corners with six equivalent HgAg6Hg6 cuboctahedra, corners with twelve AgAg12 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg9Hg3 cuboctahedra, faces with six equivalent HgAg6Hg6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å. In the eighth Hg site, Hg is bonded to six Ag and six equivalent Hg atoms to form distorted HgAg6Hg6 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve HgAg6Hg6 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with twelve AgAg6Hg6 cuboctahedra, faces with seven HgAg6Hg6 cuboctahedra, and faces with thirteen AgAg12 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å. In the ninth Hg site, Hg is bonded to twelve Hg atoms to form HgHg12 cuboctahedra that share corners with six equivalent HgHg12 cuboctahedra, corners with twelve AgAg9Hg3 cuboctahedra, edges with eighteen HgHg12 cuboctahedra, faces with two AgAg6Hg6 cuboctahedra, and faces with eighteen HgAg3Hg9 cuboctahedra. All Hg–Hg bond lengths are 3.22 Å.

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 monoclinic Cm 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 corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.00–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.01–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are five shorter (2.17 Å) and one longer (2.18 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.09–2.24 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 six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.94–2.24 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 six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 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 six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.91–2.19 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 six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (1.94 Å) and two longer (2.21 Å) Co–O bond lengths. 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 six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.99–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdCu4Sn4Pd4 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.94 Å) Pd–Pd bond lengths. All Pd–Sn bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdSn4Pd8 cuboctahedra, edges with eight CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Pd–Pd bond lengths. There are two shorter (2.80 Å) and two longer (2.85 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted PdCu2Sn4Pd6 cuboctahedra that share corners with four equivalent PdCu2Sn4Pd6 cuboctahedra, corners with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. Both Pd–Pd bond lengths are 2.97 Å. Both Pd–Cu bond lengths are 2.78 Å. All Pd–Sn bond lengths are 2.82 Å. In the fourth Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu2Sn4Pd6 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight CuSn4Pd8 cuboctahedra. All Pd–Cu bond lengths are 2.80 Å. All Pd–Sn bond lengths are 2.84 Å. In the fifth Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu2Sn4Pd6 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdSn4Pd8 cuboctahedra. All Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuSn4Pd8 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra. All Cu–Cu bond lengths are 2.81 Å. All Cu–Sn bond lengths are 2.84 Å. In the third Cu site, Cu is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted CuCu2Sn4Pd6 cuboctahedra that share corners with four equivalent CuCu2Sn4Pd6 cuboctahedra, corners with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.84 Å. Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdSn4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CaEu2Ti3(CuO7)2 by Materials Project

Eu2CaBa2Cu2Ti3O14 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent EuO12 cuboctahedra, a faceface with one EuO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.08 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, corners with four equivalent EuO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, a faceface with one EuO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.58–2.94 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Eu–O bond lengths. In the second Eu3+ site, Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, corners with four equivalent EuO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.69–2.77 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.89–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.86–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.34 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.36 Å) Cu–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa4TiCu octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent Eu3+, and two equivalent Ti4+ atoms.

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 monoclinic Cm 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 distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.00–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.09–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.12–2.21 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 six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Mn–O bond distances ranging from 1.95–2.18 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 six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are four shorter (1.98 Å) and two longer (2.22 Å) Mn–O bond lengths. 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 six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Co–O bond distances ranging from 1.99–2.06 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 six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 2.00–2.10 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 six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Co–O bond distances ranging from 2.04–2.09 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

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