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DOE OSTI2020

Materials Data on Li2CrS4 by Materials Project

Li2CrS4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with six equivalent CrS6 octahedra, corners with two equivalent SLi2CrS tetrahedra, an edgeedge with one CrS6 octahedra, and edges with four LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Li–S bond distances ranging from 2.49–2.59 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with six equivalent CrS6 octahedra, corners with two equivalent SLi2CrS tetrahedra, an edgeedge with one CrS6 octahedra, and edges with four LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Li–S bond distances ranging from 2.49–2.58 Å. Cr6+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve LiS5 square pyramids, corners with two SLi2CrS tetrahedra, edges with two equivalent CrS6 octahedra, and edges with two LiS5 square pyramids. There are a spread of Cr–S bond distances ranging from 2.37–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and two equivalent Cr6+ atoms to form distorted SLi3Cr2 trigonal bipyramids that share corners with eight SLi2CrS tetrahedra, corners with two equivalent SLi3Cr2 trigonal bipyramids, an edgeedge with one SLi2CrS tetrahedra, and edges with five SLi3Cr2 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Li1+, one Cr6+, and one S2- atom to form distorted SLi2CrS tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with three SLi2CrS tetrahedra, corners with eight SLi3Cr2 trigonal bipyramids, and an edgeedge with one SLi3Cr2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. The S–S bond length is 2.02 Å. In the third S2- site, S2- is bonded to two equivalent Li1+, one Cr6+, and one S2- atom to form distorted SLi2CrS tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with three SLi2CrS tetrahedra, corners with eight SLi3Cr2 trigonal bipyramids, and an edgeedge with one SLi3Cr2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. In the fourth S2- site, S2- is bonded to three Li1+ and two equivalent Cr6+ atoms to form distorted SLi3Cr2 trigonal bipyramids that share corners with eight SLi2CrS tetrahedra, corners with two equivalent SLi3Cr2 trigonal bipyramids, an edgeedge with one SLi2CrS tetrahedra, and edges with five SLi3Cr2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTm2O4 by Materials Project

CaTm2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.50–2.77 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Tm–O bond distances ranging from 2.16–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Tm–O bond distances ranging from 2.19–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OCa2Tm3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSm2O4 by Materials Project

SrSm2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.94 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Sm–O bond distances ranging from 2.32–2.41 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Sm–O bond distances ranging from 2.27–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Sm3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSr2Sm3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.09–2.30 Å. There are one shorter (2.19 Å) and one longer (2.44 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of Zr–N bond distances ranging from 2.11–2.39 Å. There are one shorter (2.11 Å) and one longer (2.32 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Zr–N bond distances ranging from 2.12–2.34 Å. There are one shorter (2.17 Å) and one longer (2.36 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Zr–N bond distances ranging from 2.06–2.27 Å. There are one shorter (2.21 Å) and one longer (2.48 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Zr–N bond distances ranging from 2.09–2.29 Å. There are one shorter (2.18 Å) and one longer (2.40 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Zr–N bond distances ranging from 2.12–2.35 Å. There are one shorter (2.11 Å) and one longer (2.30 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Zr–N bond distances ranging from 2.07–2.29 Å. There are one shorter (2.20 Å) and one longer (2.42 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Zr–N bond distances ranging from 2.11–2.35 Å. There are one shorter (2.16 Å) and one longer (2.35 Å) Zr–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Hf–N bond distances ranging from 2.09–2.37 Å. There are one shorter (2.08 Å) and one longer (2.24 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.03–2.22 Å. There are one shorter (2.16 Å) and one longer (2.52 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Hf–N bond distances ranging from 2.03–2.21 Å. There are one shorter (2.16 Å) and one longer (2.51 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of Hf–N bond distances ranging from 2.04–2.28 Å. There are one shorter (2.16 Å) and one longer (2.41 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Hf–N bond distances ranging from 2.09–2.37 Å. There are one shorter (2.08 Å) and one longer (2.24 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 42–68°. There are a spread of Hf–N bond distances ranging from 2.03–2.28 Å. There are one shorter (2.16 Å) and one longer (2.41 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Hf–N bond distances ranging from 2.11–2.27 Å. There are one shorter (2.07 Å) and one longer (2.30 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Hf–N bond distances ranging from 2.11–2.27 Å. There are one shorter (2.07 Å) and one longer (2.32 Å) Hf–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted see-saw-like geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Hf4+ atoms. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two equivalent OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 trigonal pyramids and an edgeedge with one OHf4 trigonal pyramid. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 trigonal pyramids and an edgeedge with one OHf4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two equivalent OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with four NHf4 trigonal pyramids and edges with four NHf4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuPO4 by Materials Project

LiCuPO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 2.15–2.32 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Cu–O bond distances ranging from 2.05–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr15Pd5O24 by Materials Project

Sr15Pd5O24 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.76 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.48 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.47 Å) and two longer (2.49 Å) Sr–O bond lengths. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.84 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.77 Å. There are three inequivalent Pd+3.60+ sites. In the first Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.05–2.08 Å. In the second Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.09 Å) Pd–O bond lengths. In the third Pd+3.60+ site, Pd+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.39 Å) Pd–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr4Pd2 octahedra, edges with four OSr5Pd octahedra, and faces with five OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the third O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form distorted OSr5Pd octahedra that share corners with fifteen OSr5Pd octahedra, edges with four OSr5Pd octahedra, and faces with five OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr4Pd2 octahedra, edges with four OSr5Pd octahedra, and faces with five OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–64°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the ninth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–66°. In the eleventh O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr5Pd octahedra, edges with four OSr5Pd octahedra, and faces with five OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu(TeO3)4 by Materials Project

Li3Cu(TeO3)4 is pyrite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three TeO6 octahedra, edges with three TeO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three TeO6 octahedra, edges with three TeO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. Cu1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–1.99 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Te–O bond distances ranging from 2.07–2.33 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with three LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Te–O bond distances ranging from 2.02–2.43 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Te–O bond distances ranging from 1.94–2.02 Å. In the fourth Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Te–O bond distances ranging from 1.92–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te5+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Te5+ atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cu1+, and two Te5+ atoms to form distorted corner-sharing OLiCuTe2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, and two Te5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Nb3(FeO8)2 by Materials Project

Li4Nb3Mn3(FeO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Li–O bond distances ranging from 1.82–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–73°. There are a spread of Li–O bond distances ranging from 1.84–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four NbO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.34 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with four NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.64 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.44 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2Fe trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Nb5+, and two Mn+2.33+ atoms to form distorted OLiMn2Nb trigonal pyramids that share corners with five OLiMn2Nb tetrahedra and an edgeedge with one OLiMn2Fe trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Mn+2.33+ atoms to form distorted corner-sharing OLiMn2Nb tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Nb5+, and one Mn+2.33+ atom to form distorted corner-sharing OLiMnNb2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.33+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom to form distorted OLiMnNbFe tetrahedra that share corners with three OLiMnNb2 tetrahedra, a cornercorner with one OLiMn2Nb trigonal pyramid, and an edgeedge with one OLiMnNbFe tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom to form distorted OLiMnNbFe tetrahedra that share corners with three OLiMnNb2 tetrahedra, a cornercorner with one OLiMn2Nb trigonal pyramid, and an edgeedge with one OLiMnNbFe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb5+, and one Mn+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Nb5+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+2.33+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Nb3Fe3O16 by Materials Project

Li4Ti2Nb3Fe3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–O bond distances ranging from 1.84–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 61–69°. There are a spread of Li–O bond distances ranging from 1.84–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four NbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.84–2.41 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.30 Å. There are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.95–2.23 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. In the third Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.26 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.27 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with four NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–O bond distances ranging from 2.08–2.22 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb4+, and one Fe+2.67+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Fe+2.67+ atoms to form distorted corner-sharing OLiTiFe2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb4+, and two Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb4+, and two Fe+2.67+ atoms to form corner-sharing OLiNbFe2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Nb4+, and one Fe+2.67+ atom to form distorted corner-sharing OLiNb2Fe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb4+, and one Fe+2.67+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb4+, and one Fe+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb4+, and one Fe+2.67+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Fe+2.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb4+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb4+, and one Fe+2.67+ atom to form distorted OLiTiNbFe tetrahedra that share corners with three OLiNb2Fe tetrahedra and an edgeedge with one OLiTiNbFe tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb4+, and one Fe+2.67+ atom to form distorted OLiTiNbFe tetrahedra that share corners with three OLiNb2Fe tetrahedra and an edgeedge with one OLiTiNbFe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb4+, and one Fe+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb4+, and one Fe+2.67+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two Nb4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb4+, and one Fe+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Materials Data on LiFe2C2O7 by Materials Project

LiFe2C2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.39 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are one shorter (1.93 Å) and three longer (2.07 Å) Fe–O bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Fe–O bond distances ranging from 1.75–2.01 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are one shorter (1.94 Å) and three longer (2.07 Å) Fe–O bond lengths. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Fe–O bond distances ranging from 1.75–2.01 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Fe+2.50+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Fe+2.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2(CO3)3 by Materials Project

Mn2(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Mn–O bond distances ranging from 1.94–2.62 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Mn–O bond distances ranging from 1.95–2.46 Å. In the third Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.33 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Mn–O bond distances ranging from 1.95–2.46 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Mn3+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in an L-shaped geometry to one Mn3+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Co3(NiO8)2 by Materials Project

Li4Ti3Co3(NiO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four TiO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the second 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 1.78–2.00 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 1.79–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four CoO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.89–2.01 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 two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.89–1.97 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ni–O bond distances ranging from 2.07–2.17 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ni–O bond distances ranging from 2.06–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni tetrahedra that share corners with four OLiTi2Co tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiTiCoNi tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co4+ atom to form distorted OLiTi2Co tetrahedra that share corners with six OLiTi2Ni tetrahedra and a cornercorner with one OLiCo2Ni trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co4+ atoms to form distorted OLiTiCo2 tetrahedra that share corners with six OLiTiCoNi tetrahedra and an edgeedge with one OLiCo2Ni trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom to form distorted OLiTiCoNi tetrahedra that share corners with four OLiTi2Ni tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiTiCoNi tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom to form distorted OLiTiCoNi tetrahedra that share corners with four OLiTi2Ni tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiTiCoNi tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Co4+, and one Ni2+ atom to form distorted OLiCo2Ni trigonal pyramids that share corners with eight OLiTi2Ni tetrahedra and an edgeedge with one OLiTiCo2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom to form distorted OLiTiCoNi tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiCo2Ni tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom to form distorted OLiTiCoNi tetrahedra that share corners with four OLiTiCo2 tetrahedra, a cornercorner with one OLiCo2Ni trigonal pyramid, and edges with two OLiCo2Ni tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Co4+, and one Ni2+ atom to form distorted OLiCo2Ni tetrahedra that share corners with four OLiTiCo2 tetrahedra, corners with two equivalent OLiCo2Ni trigonal pyramids, and edges with two OLiTiCoNi tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co4+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
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 Li2Co4OF8 by Materials Project

Li2Co4OF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with nine CoO2F4 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. The Li–O bond length is 2.44 Å. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.96–2.48 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with five CoOF5 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.88–2.34 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.96 Å. There are a spread of Li–F bond distances ranging from 1.87–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.95 Å. There are a spread of Li–F bond distances ranging from 1.92–2.56 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with nine CoO2F4 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.93–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with seven CoOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Li–F bond distances ranging from 1.93–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with nine CoF6 octahedra, edges with two equivalent CoF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Li–F bond distances ranging from 1.94–2.39 Å. There are sixteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are one shorter (2.00 Å) and one longer (2.22 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.06–2.22 Å. In the second Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with four CoO2F4 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. The Co–O bond length is 2.07 Å. There are a spread of Co–F bond distances ranging from 2.01–2.28 Å. In the third Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 1.88 Å. There are a spread of Co–F bond distances ranging from 2.00–2.60 Å. In the fourth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three CoOF5 octahedra, corners with four LiOF5 octahedra, and edges with three CoF6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Co–F bond distances ranging from 1.99–2.22 Å. In the fifth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three LiOF5 octahedra, corners with three CoO2F4 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. The Co–O bond length is 2.03 Å. There are a spread of Co–F bond distances ranging from 1.98–2.27 Å. In the sixth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three CoOF5 octahedra, corners with five LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. The Co–O bond length is 2.06 Å. There are a spread of Co–F bond distances ranging from 1.98–2.25 Å. In the seventh Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Co–F bond distances ranging from 2.00–2.19 Å. In the eighth Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with three LiOF5 octahedra, corners with four CoF6 octahedra, edges with two equivalent LiF6 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Co–F bond distances ranging from 2.00–2.22 Å. In the ninth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with four CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. The Co–O bond length is 2.03 Å. There are a spread of Co–F bond distances ranging from 2.01–2.37 Å. In the tenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three LiOF5 octahedra, corners with four CoOF5 octahedra, edges with two equivalent CoO2F4 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. The Co–O bond length is 2.02 Å. There are a spread of Co–F bond distances ranging from 2.01–2.25 Å. In the eleventh Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one CoOF5 octahedra, corners with five LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Co–F bond distances ranging from 1.97–2.20 Å. In the twelfth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, an edgeedge with one CoOF5 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Co–F bond distances ranging from 1.97–2.17 Å. In the thirteenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with two equivalent CoOF5 octahedra, corners with four LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. The Co–O bond length is 2.06 Å. There are a spread of Co–F bond distances ranging from 2.01–2.19 Å. In the fourteenth Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are one shorter (1.97 Å) and one longer (2.15 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.03–2.32 Å. In the fifteenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CoF6 octahedra, edges with two equivalent CoF6 octahedra, and edges with three LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. The Co–O bond length is 1.89 Å. There are a spread of Co–F bond distances ranging from 2.05–2.40 Å. In the sixteenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 1.86 Å. There are a spread of Co–F bond distances ranging from 2.02–2.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one FLiCo4 trigonal bipyramid, corners with two FLi2Co2 trigonal pyramids, an edgeedge with one OLiCo4 trigonal bipyramid, and an edgeedge with one FLi2Co2 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+ and four Co2+ atoms to form distorted OLiCo4 trigonal bipyramids that share corners with two FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 trigonal pyramid, and edges with three FLi2Co2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Co2+ atoms to form distorted OLiCo4 trigonal bipyramids that share corners with two FLiCo3 trigonal pyramids and edges with two FLi2Co2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Co2+ atoms to form distorted OLi2Co2 tetrahedra that share a cornercorner with one FLi2Co2 tetrahedra, corners with five FLi2Co2 trigonal pyramids, an edgeedge with one FLi2Co2 tetrahedra, edges with two FLiCo4 trigonal bipyramids, and an edgeedge with one FLi2Co2 trigonal pyramid. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share a cornercorner with one OLi2Co2 tetrahedra, corners with two equivalent FLi2Co2 tetrahedra, corners with three FLiCo3 trigonal pyramids, an edgeedge with one FLiCo4 trigonal bipyramid, and edges with two FLi2Co2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share a cornercorner with one OLi2Co2 tetrahedra, corners with three FLi2Co2 trigonal pyramids, an edgeedge with one FLiCo4 trigonal bipyramid, and edges with three FLiCo3 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Co2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co2+ atoms. In the sixth F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share corners with three FLi2Co2 trigonal pyramids, edges with two OLiCo4 trigonal bipyramids, and an edgeedge with one FLi2Co2 trigonal pyramid. In the seventh F1- site, F1- is bonded to one Li1+ and four Co2+ atoms to form distorted FLiCo4 trigonal bipyramids that share a cornercorner with one FLi2Co2 tetrahedra, corners with three FLi2Co2 trigonal pyramids, an edgeedge with one OLi2Co2 tetrahedra, an edgeedge with one FLi2Co2 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the eighth F1- site, F1- is bonded to one Li1+ and four Co2+ atoms to form distorted FLiCo4 trigonal bipyramids that share a cornercorner with one FLi2Co2 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, corners with two FLi2Co2 trigonal pyramids, an edgeedge with one OLi2Co2 tetrahedra, and edges with three FLiCo3 trigonal pyramids. In the ninth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OLiCo4 trigonal bipyramid, corners with four FLi2Co2 trigonal pyramids, an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti5S12 by Materials Project

Li4Ti5S12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three TiS6 octahedra, corners with two TiS4 tetrahedra, edges with four LiS6 octahedra, and edges with four TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–S bond distances ranging from 2.52–2.75 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three TiS6 octahedra, edges with three LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–S bond distances ranging from 2.53–2.73 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two TiS6 octahedra, corners with four TiS4 tetrahedra, edges with three LiS6 octahedra, and edges with three equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–S bond distances ranging from 2.51–2.79 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two LiS6 octahedra, corners with six TiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with three TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–S bond distances ranging from 2.54–2.79 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two TiS6 octahedra, corners with six LiS6 octahedra, and corners with two equivalent TiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Ti–S bond distances ranging from 2.23–2.32 Å. In the second Ti4+ site, Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two TiS6 octahedra, corners with six LiS6 octahedra, and corners with two equivalent TiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Ti–S bond distances ranging from 2.24–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two LiS6 octahedra, corners with two TiS4 tetrahedra, edges with three TiS6 octahedra, and edges with five LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–S bond distances ranging from 2.34–2.56 Å. In the fourth Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three LiS6 octahedra, a cornercorner with one TiS4 tetrahedra, edges with four TiS6 octahedra, and edges with five LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ti–S bond distances ranging from 2.27–2.60 Å. In the fifth Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three LiS6 octahedra, a cornercorner with one TiS4 tetrahedra, edges with three TiS6 octahedra, and edges with six LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ti–S bond distances ranging from 2.33–2.59 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and two Ti4+ atoms to form distorted SLi2Ti2 trigonal pyramids that share corners with four SLi2Ti3 square pyramids and edges with three SLi3Ti2 square pyramids. In the second S2- site, S2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form SLi2Ti3 square pyramids that share corners with three SLi2Ti3 square pyramids, a cornercorner with one SLi2Ti2 tetrahedra, corners with two equivalent SLi2Ti2 trigonal pyramids, and edges with five SLi2Ti3 square pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Ti4+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Li1+ and two Ti4+ atoms to form distorted SLi2Ti2 tetrahedra that share corners with two SLi2Ti3 square pyramids and an edgeedge with one SLi2Ti2 tetrahedra. In the fifth S2- site, S2- is bonded to two Li1+ and three Ti4+ atoms to form SLi2Ti3 square pyramids that share corners with three SLi2Ti3 square pyramids, a cornercorner with one SLi2Ti2 tetrahedra, edges with five SLi2Ti3 square pyramids, and an edgeedge with one SLi2Ti2 trigonal pyramid. In the sixth S2- site, S2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighth S2- site, S2- is bonded to three Li1+ and two equivalent Ti4+ atoms to form SLi3Ti2 square pyramids that share corners with three SLi2Ti3 square pyramids, a cornercorner with one SLi2Ti2 trigonal pyramid, edges with five SLi2Ti3 square pyramids, and an edgeedge with one SLi2Ti2 trigonal pyramid. In the ninth S2- site, S2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eleventh S2- site, S2- is bonded to three Li1+ and two Ti4+ atoms to form SLi3Ti2 square pyramids that share corners with three SLi2Ti3 square pyramids, a cornercorner with one SLi2Ti2 trigonal pyramid, edges with five SLi2Ti3 square pyramids, and an edgeedge with one SLi2Ti2 trigonal pyramid. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Nb3Co3O16 by Materials Project

Li4Ti2Nb3Co3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Li–O bond distances ranging from 1.84–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four NbO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–O bond length. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.82–2.37 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.42 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with four equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.94–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Nb–O bond distances ranging from 1.94–2.17 Å. There are two inequivalent Co+1.67+ sites. In the first Co+1.67+ site, Co+1.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.02–2.21 Å. In the second Co+1.67+ site, Co+1.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with four equivalent NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Co–O bond distances ranging from 2.05–2.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb5+, and one Co+1.67+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Co+1.67+ atoms to form distorted corner-sharing OLiTiCo2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Co+1.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Co+1.67+ atoms to form corner-sharing OLiNbCo2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Co+1.67+ atom to form distorted corner-sharing OLiNb2Co tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb5+, and one Co+1.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Co+1.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb5+, and one Co+1.67+ atom to form a mixture of distorted edge and corner-sharing OLiTiNbCo tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Co+1.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb5+, and one Co+1.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn17(SiO16)2 by Materials Project

Li5Mn17(SiO16)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are a spread of Li–O bond distances ranging from 2.04–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are seventeen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.22 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.20 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mn–O bond distances ranging from 2.05–2.09 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.80–1.86 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.76–1.90 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si tetrahedra that share corners with five OLiMn2Si trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and edges with two OMn3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si trigonal pyramids that share corners with two OMn4 tetrahedra, corners with two OLiMn2Si trigonal pyramids, edges with two OMn3Si tetrahedra, and an edgeedge with one OMn4 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, one Mn3+, and two Si4+ atoms to form distorted OLiMnSi2 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMn2Si trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn3+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMnSi2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si tetrahedra that share corners with two OMn4 tetrahedra, corners with two OMn4 trigonal pyramids, and edges with two OLiMn2Si trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share corners with two OLiMn2Si tetrahedra, corners with two OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn3+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with five OMn4 tetrahedra, a cornercorner with one OMn4 trigonal pyramid, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra t

36 MATERIALS SCIENCE↗