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DOE OSTI2020

Materials Data on Ca3Tl4O9 by Materials Project

Ca3Tl4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.86 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three TlO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 12–63°. There are a spread of Ca–O bond distances ranging from 2.26–2.47 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent TlO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. There are a spread of Tl–O bond distances ranging from 2.13–2.44 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. There are a spread of Tl–O bond distances ranging from 2.19–2.44 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Tl–O bond distances ranging from 2.15–2.47 Å. In the fourth Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with three TlO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. There are a spread of Tl–O bond distances ranging from 2.19–2.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Tl3+ atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with five OCa3Tl tetrahedra, corners with two equivalent OCa2Tl3 trigonal bipyramids, edges with three equivalent OCa2Tl4 octahedra, edges with two equivalent OCa2Tl3 square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with three OCa2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Tl3+ atoms to form distorted OCa2Tl3 square pyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with five OCa3Tl tetrahedra, edges with three equivalent OCa2Tl4 octahedra, edges with two equivalent OCa2Tl3 square pyramids, an edgeedge with one OCa3Tl tetrahedra, and edges with two equivalent OCa2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third O2- site, O2- is bonded to three Ca2+ and one Tl3+ atom to form OCa3Tl tetrahedra that share corners with seven OCa2Tl3 square pyramids, corners with two equivalent OCa3Tl tetrahedra, a cornercorner with one OCa2Tl3 trigonal bipyramid, edges with two equivalent OCa2Tl4 octahedra, and an edgeedge with one OCa2Tl3 square pyramid. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two Tl3+ atoms to form OCa2Tl2 tetrahedra that share corners with four OCa2Tl3 square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with eight OCa2Tl3 trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, and edges with two OCa2Tl3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and three Tl3+ atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with four equivalent OCaTl4 square pyramids, corners with four equivalent OCa2Tl2 tetrahedra, corners with two equivalent OCa2Tl3 trigonal bipyramids, edges with three OCaTl4 square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with three OCa2Tl3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Tl3+ atom. In the seventh O2- site, O2- is bonded to one Ca2+ and four Tl3+ atoms to form OCaTl4 square pyramids that share corners with two equivalent OCa2Tl3 square pyramids, corners with three OCa3Tl tetrahedra, corners with four equivalent OCa2Tl3 trigonal bipyramids, edges with five OCaTl4 square pyramids, and an edgeedge with one OCa2Tl3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Tl3+ atoms to form OCa2Tl3 square pyramids that share corners with two equivalent OCaTl4 square pyramids, corners with three OCa3Tl tetrahedra, edges with five OCaTl4 square pyramids, and edges with two equivalent OCa2Tl3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and four Tl3+ atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl3 square pyramids, corners with four OCa2Tl3 trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, edges with three equivalent OCa2Tl3 square pyramids, edges with four OCa3Tl tetrahedra, and edges with three equivalent OCa2Tl3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNaMg14O15 by Materials Project

CsNaMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.63–3.00 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.18 Å) and one longer (2.51 Å) Na–O bond lengths. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with six MgO6 octahedra, edges with four MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.41 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, edges with three MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mg–O bond distances ranging from 2.02–2.28 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 2.08–2.33 Å. In the fifth Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.95 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 2.00–2.24 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with six MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. There are three shorter (2.11 Å) and two longer (2.25 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with three equivalent MgO5 square pyramids, corners with two MgO5 trigonal bipyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.93–2.25 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, corners with five MgO5 trigonal bipyramids, edges with three MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight ONaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form distorted ONaMg5 octahedra that share corners with four ONaMg5 octahedra, corners with two equivalent ONa2Mg3 trigonal bipyramids, edges with two equivalent ONaMg5 octahedra, and edges with six OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–20°. In the third O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form OCsMg5 octahedra that share corners with four ONaMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with two equivalent OCs2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–20°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, corners with two OMg5 trigonal bipyramids, edges with three OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two ONa2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–17°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with six OMg5 trigonal bipyramids, and edges with seven OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and three Mg2+ atoms to form ONa2Mg3 trigonal bipyramids that share corners with four OMg6 octahedra, corners with four OMg5 trigonal bipyramids, and edges with six ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 7–74°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with three OCs2Mg3 trigonal bipyramids, edges with eight OCsMg5 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OMg6 octahedra, corners with six OMg5 trigonal bipyramids, and edges with two equivalent ONaMg5 octahedra. The corner-sharing octahedral tilt angles are 63°. In the ninth O2- site, O2- is bonded to two equivalent Cs1+ and three Mg2+ atoms to form OCs2Mg3 trigonal bipyramids that share corners with three OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the tenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four equivalent ONaMg5 octahedra, edges with six ONaMg5 octahedra, an edgeedge with one OMg5 square pyramid, and edges with four OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–24°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and four Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Al11Zn by Materials Project

Ti4ZnAl11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent ZnTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl8Zn4 cuboctahedra, edges with twenty AlTi4Al6Zn2 cuboctahedra, a faceface with one ZnTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. There are eight shorter (2.76 Å) and four longer (2.97 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent ZnTi4Al8 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al6Zn2 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.94 Å. In the third Ti site, Ti is bonded to four equivalent Zn and eight Al atoms to form TiAl8Zn4 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Zn2 cuboctahedra, faces with four equivalent ZnTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Zn2 cuboctahedra. All Ti–Zn bond lengths are 2.76 Å. There are four shorter (2.75 Å) and four longer (2.90 Å) Ti–Al bond lengths. In the fourth Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.93 Å. Zn is bonded to four equivalent Ti and eight Al atoms to form ZnTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent ZnTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Zn2 cuboctahedra, faces with four equivalent ZnTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Zn2 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.84 Å) Zn–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four Ti, two equivalent Zn, and six Al atoms to form AlTi4Al6Zn2 cuboctahedra that share corners with twelve AlTi4Al6Zn2 cuboctahedra, edges with four equivalent ZnTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Zn2 cuboctahedra, faces with two equivalent ZnTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Zn2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al6Zn2 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Zn2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.88 Å. In the third Al site, Al is bonded to four Ti, two equivalent Zn, and six Al atoms to form AlTi4Al6Zn2 cuboctahedra that share corners with twelve AlTi4Al6Zn2 cuboctahedra, edges with four equivalent ZnTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Zn2 cuboctahedra, faces with two equivalent ZnTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Zn2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Zn2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al6Zn2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the fifth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the sixth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl8Zn4 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent ZnTi4Al8 cuboctahedra, edges with sixteen AlTi4Al6Zn2 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the seventh Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent ZnTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl8Zn4 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, a faceface with one ZnTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Zn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Mg by Materials Project

MgEr5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Er atoms to form MgEr12 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with six equivalent MgEr12 cuboctahedra, edges with twelve ErEr10Mg2 cuboctahedra, and faces with twenty ErEr10Mg2 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.51 Å) Mg–Er bond lengths. There are eleven inequivalent Er sites. In the first Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the second Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are two shorter (3.40 Å) and two longer (3.45 Å) Er–Er bond lengths. In the third Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are two shorter (3.45 Å) and three longer (3.51 Å) Er–Er bond lengths. In the fourth Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. Both Er–Er bond lengths are 3.40 Å. In the fifth Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the sixth Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the seventh Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. Both Er–Mg bond lengths are 3.41 Å. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the eighth Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. All Er–Mg bond lengths are 3.51 Å. There are a spread of Er–Er bond distances ranging from 3.40–3.51 Å. In the ninth Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. All Er–Mg bond lengths are 3.51 Å. There are two shorter (3.40 Å) and one longer (3.45 Å) Er–Er bond lengths. In the tenth Er site, Er is bonded to two equivalent Mg and ten Er atoms to form ErEr10Mg2 cuboctahedra that share corners with eighteen ErEr10Mg2 cuboctahedra, edges with four equivalent MgEr12 cuboctahedra, edges with fourteen ErEr9Mg3 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. Both Er–Mg bond lengths are 3.41 Å. There are a spread of Er–Er bond distances ranging from 3.40–3.55 Å. In the eleventh Er site, Er is bonded to three equivalent Mg and nine Er atoms to form ErEr9Mg3 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve ErEr9Mg3 cuboctahedra, edges with eighteen ErEr10Mg2 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen ErEr10Mg2 cuboctahedra. All Er–Mg bond lengths are 3.51 Å. All Er–Er bond lengths are 3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTmS3 by Materials Project

CeTmS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.94 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Tm–S bond distances ranging from 2.61–2.75 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.70–2.95 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.10 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–2.95 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.82–3.30 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–3.48 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm trigonal bipyramids that share corners with four SCe4Tm square pyramids, corners with six SCe4Tm trigonal bipyramids, edges with two SCe4Tm square pyramids, edges with three SCe4Tm trigonal bipyramids, edges with two equivalent SCe2Tm2 trigonal pyramids, and a faceface with one SCe4Tm trigonal bipyramid. In the second S2- site, S2- is bonded to two Tm3+ and two equivalent Ce3+ atoms to form SCe2Tm2 tetrahedra that share corners with six SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with six SCe3Tm2 trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, an edgeedge with one SCe4Tm square pyramid, and an edgeedge with one SCe4Tm trigonal bipyramid. In the third S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm square pyramids that share corners with two equivalent SCe2Tm3 square pyramids, a cornercorner with one SCe2Tm2 tetrahedra, corners with six SCe4Tm trigonal bipyramids, edges with three SCe4Tm square pyramids, edges with five SCe4Tm trigonal bipyramids, and edges with two equivalent SCe2Tm2 trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Tm3+ and two Ce3+ atoms to form distorted SCe2Tm2 trigonal pyramids that share corners with two equivalent SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with six SCe3Tm2 trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with two equivalent SCe4Tm square pyramids, and edges with three SCe4Tm trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and three Ce3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Ce3+ atom. In the seventh S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm square pyramids that share corners with two equivalent SCe2Tm2 tetrahedra, corners with eight SCe4Tm trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with two equivalent SCe4Tm square pyramids, an edgeedge with one SCe2Tm2 tetrahedra, edges with four SCe4Tm trigonal bipyramids, and a faceface with one SCe2Tm3 trigonal bipyramid. In the eighth S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Ce3+ atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with six SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with four SCe4Tm square pyramids, edges with four equivalent SCe3Tm2 trigonal bipyramids, and an edgeedge with one SCe2Tm2 trigonal pyramid. In the ninth S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm trigonal bipyramids that share corners with four SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with two equivalent SCe4Tm trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with two SCe4Tm square pyramids, an edgeedge with one SCe2Tm2 tetrahedra, edges with four SCe4Tm trigonal bipyramids, and a faceface with one SCe4Tm trigonal bipyramid. In the tenth S2- site, S2- is bonded to four Tm3+ and one Ce3+ atom to form distorted SCeTm4 trigonal bipyramids that share corners with two equivalent SCe2Tm2 tetrahedra, corners with six SCe4Tm trigonal bipyramids, edges with two equivalent SCe4Tm square pyramids, and edges with five SCe4Tm trigonal bipyramids. In the eleventh S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 square pyramids that share corners with two equivalent SCe4Tm square pyramids, corners with three equivalent SCe2Tm2 tetrahedra, corners with four equivalent SCe3Tm2 trigonal bipyramids, edges with five SCe2Tm3 square pyramids, and an edgeedge with one SCe3Tm2 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 trigonal bipyramids that share corners with four equivalent SCe4Tm square pyramids, corners with six SCe4Tm trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with six SCe2Tm3 trigonal bipyramids, and a faceface with one SCe4Tm square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb3Ni3(SbO8)2 by Materials Project

Li4Nb3Ni3(SbO8)2 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 three equivalent SbO6 octahedra, corners with four NbO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.97–2.25 Å. In the second 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 1.89–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 1.83–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four NiO6 octahedra, and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 1.94–2.10 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 two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Nb–O bond distances ranging from 1.98–2.10 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Nb–O bond distances ranging from 1.96–2.21 Å. There are two inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 2.04–2.22 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.31 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 2.02–2.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Ni+2.33+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Ni+2.33+ atom to form distorted OLiNb2Ni trigonal pyramids that share a cornercorner with one OLiNi2Sb tetrahedra, corners with six OLiNb2Sb trigonal pyramids, and edges with two equivalent OLiNbNiSb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, and one Ni+2.33+ atom. In the fifth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Ni+2.33+ atoms to form OLiNbNi2 tetrahedra that share corners with two equivalent OLiNi2Sb tetrahedra and corners with three OLiNb2Sb trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Nb5+, one Ni+2.33+, and one Sb3+ atom to form distorted OLiNbNiSb tetrahedra that share a cornercorner with one OLiNbNiSb tetrahedra, corners with four OLiNb2Sb trigonal pyramids, an edgeedge with one OLiNbNiSb tetrahedra, and an edgeedge with one OLiNb2Ni trigonal pyramid. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Sb3+ atom to form distorted OLiNb2Sb trigonal pyramids that share corners with four OLiNi2Sb tetrahedra, corners with four OLiNbNiSb trigonal pyramids, and edges with two equivalent OLiNbNiSb trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.33+, and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Ni+2.33+, and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Ni+2.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Ni+2.33+, and one Sb3+ atom to form distorted OLiNbNiSb trigonal pyramids that share corners with five OLiNi2Sb tetrahedra, corners with four OLiNb2Sb trigonal pyramids, and edges with two OLiNb2Sb trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one Sb3+ atom to form distorted OLiNi2Sb tetrahedra that share corners with two equivalent OLiNbNi2 tetrahedra and corners with four OLiNb2Sb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cu3Bi(PO4)4 by Materials Project

Li4Cu3Bi(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm 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 four CuO6 pentagonal pyramids, corners with two PO4 tetrahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one BiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two CuO6 pentagonal pyramids, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 2.06–2.54 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Cu–O bond distances ranging from 2.14–2.41 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–73°. There are a spread of Cu–O bond distances ranging from 2.04–2.46 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–71°. There are a spread of Cu–O bond distances ranging from 2.00–2.45 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Bi–O bond distances ranging from 2.29–2.54 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There is three shorter (1.55 Å) and one longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CuO6 pentagonal pyramids, an edgeedge with one BiO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CuO6 pentagonal pyramids, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu+1.67+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cu+1.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu+1.67+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Fe3(CoO8)2 by Materials Project

Li4Ti3Fe3(CoO8)2 is Spinel-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 three equivalent CoO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 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 1.80–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Li–O bond distances ranging from 1.78–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is one shorter (1.98 Å) and three longer (2.01 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 TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are four shorter (1.95 Å) and two longer (2.08 Å) Ti–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–O bond distances ranging from 1.91–2.24 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–O bond distances ranging from 1.98–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Co+3.50+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with four OLiFe2Co tetrahedra and edges with two equivalent OLiTiFeCo tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted OLiTi2Fe tetrahedra that share corners with four equivalent OLiTiFeCo tetrahedra and corners with three equivalent OLiTi2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Fe3+, and one Co+3.50+ atom to form distorted OLiTiFeCo tetrahedra that share corners with three OLiTi2Fe tetrahedra, an edgeedge with one OLiTiFeCo tetrahedra, and an edgeedge with one OLiTi2Fe trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Co+3.50+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Co+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.50+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe3+, and one Co+3.50+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Co+3.50+ atom to form distorted OLiFe2Co tetrahedra that share corners with two equivalent OLiTiFe2 tetrahedra and a cornercorner with one OLiTi2Fe trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V2Cr3Fe3O16 by Materials Project

Li4V2Cr3Fe3O16 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 three equivalent VO6 octahedra, corners with four CrO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.79–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.78–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four FeO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 1.83–2.05 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.85–2.07 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 1.97–2.13 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.98–2.12 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.94–2.20 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 V5+, one Cr3+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, one V5+, and two equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing OLiVCr2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with five OLiVCrFe tetrahedra and an edgeedge with one OLiVCr2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Fe3+ atom to form OLiCr2Fe tetrahedra that share corners with two equivalent OLiVCr2 tetrahedra and corners with three equivalent OLiCr2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Fe3+ atoms to form corner-sharing OLiCrFe2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one V5+, one Cr3+, and one Fe3+ atom to form distorted OLiVCrFe tetrahedra that share corners with three OLiVCrFe tetrahedra, a cornercorner with one OLiCr2Fe trigonal pyramid, and an edgeedge with one OLiVCrFe tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Al3Cr3(SbO8)2 by Materials Project

Li4Cr3Al3(SbO8)2 is Spinel-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 three equivalent SbO6 octahedra, corners with four CrO6 octahedra, and corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. 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 1.80–1.97 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 1.78–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four AlO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.86–2.03 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent AlO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are three shorter (2.01 Å) and three longer (2.06 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with four OLiAlCr2 tetrahedra, a cornercorner with one OLiAl2Cr trigonal pyramid, and edges with two equivalent OLiAlCrSb tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Al3+ atom to form OLiAlCr2 tetrahedra that share corners with four equivalent OLiAlCrSb tetrahedra and corners with two equivalent OLiCr2Sb trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Al3+ atoms to form corner-sharing OLiAl2Cr tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom to form distorted OLiAlCrSb tetrahedra that share corners with three OLiAlCr2 tetrahedra, corners with two OLiAl2Cr trigonal pyramids, an edgeedge with one OLiAlCrSb tetrahedra, and an edgeedge with one OLiCr2Sb trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Al3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom to form distorted OLiAlCrSb trigonal pyramids that share corners with two equivalent OLiAl2Cr tetrahedra, corners with two OLiAlCrSb trigonal pyramids, and edges with three OLiAlCrSb trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Al3+ atoms to form distorted OLiAl2Cr trigonal pyramids that share corners with five OLiAl2Cr tetrahedra, a cornercorner with one OLiCr2Sb trigonal pyramid, and edges with three OLiAlCrSb trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Sb5+ atom to form distorted OLiAl2Sb trigonal pyramids that share corners with two equivalent OLiAl2Cr tetrahedra, corners with two equivalent OLiAlCrSb trigonal pyramids, and edges with three OLiAlCrSb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb2Fe3Sn3O16 by Materials Project

Li4Nb2Fe3Sn3O16 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 three equivalent NbO6 octahedra, corners with four SnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Li–O bond distances ranging from 1.85–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.85–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four FeO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are one shorter (2.04 Å) and three longer (2.09 Å) Li–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Nb–O bond distances ranging from 1.86–2.36 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Nb–O bond distances ranging from 1.89–2.41 Å. There are two 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 two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 2.07–2.22 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 two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 2.02–2.27 Å. There are two inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.07–2.19 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–O bond distances ranging from 2.03–2.19 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 Nb5+, one Fe+2.67+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and two equivalent Sn+3.33+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe+2.67+, and two equivalent Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe+2.67+, and two equivalent Sn+3.33+ atoms to form distorted corner-sharing OLiFeSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Fe+2.67+, and one Sn+3.33+ atom to form corner-sharing OLiFe2Sn tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Nb5+, one Fe+2.67+, and one Sn+3.33+ atom to form distorted OLiNbFeSn tetrahedra that share corners with three OLiFeSn2 tetrahedra, a cornercorner with one OLiFe2Sn trigonal pyramid, and an edgeedge with one OLiNbFeSn tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Sn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Fe+2.67+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe+2.67+, and one Sn+3.33+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Fe+2.67+, and one Sn+3.33+ atom to form distorted corner-sharing OLiFe2Sn trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe+2.67+, and one Sn+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Cr3Sb3O16 by Materials Project

Li6Cr3Sb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.15–2.43 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four CrO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 1.99–2.17 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 1.82–1.96 Å. In the fourth 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 1.80–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Li–O bond distances ranging from 2.21–2.39 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four SbO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.92–2.06 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr5+, and one Sb+3.67+ atom. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Cr5+ atoms to form distorted OLi2Cr2 tetrahedra that share corners with two equivalent OLi2CrSb tetrahedra, corners with two equivalent OLi2Cr2 trigonal pyramids, edges with two equivalent OLi2CrSb tetrahedra, and an edgeedge with one OLiCr2Sb trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr5+, and one Sb+3.67+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with two equivalent OLi2CrSb tetrahedra, corners with two equivalent OLi2Cr2 trigonal pyramids, and edges with three OLi2Cr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cr5+, and one Sb+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two equivalent Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded to two Li1+, one Cr5+, and one Sb+3.67+ atom to form distorted OLi2CrSb tetrahedra that share corners with two OLi2Cr2 tetrahedra, a cornercorner with one OLi2Cr2 trigonal pyramid, edges with two OLi2Cr2 tetrahedra, and an edgeedge with one OLiCr2Sb trigonal pyramid. In the seventh O2- site, O2- is bonded to two Li1+ and two equivalent Cr5+ atoms to form distorted OLi2Cr2 trigonal pyramids that share corners with six OLi2CrSb tetrahedra and corners with two equivalent OLiCr2Sb trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Sb+3.67+ atoms. In the ninth O2- site, O2- is bonded to two Li1+, one Cr5+, and one Sb+3.67+ atom to form distorted OLi2CrSb tetrahedra that share a cornercorner with one OLi2CrSb tetrahedra, corners with two OLi2Cr2 trigonal pyramids, and an edgeedge with one OLi2CrSb tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two equivalent Sb+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr5+, and one Sb+3.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Sb+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb3Cu3(SnO8)2 by Materials Project

Li4Nb3Cu3(SnO8)2 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 three equivalent SnO6 octahedra, corners with four CuO6 octahedra, and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent NbO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Li–O bond distances ranging from 1.90–2.07 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 CuO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Li–O bond distances ranging from 1.86–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four NbO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Li–O bond distances ranging from 1.98–2.11 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 two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cu–O bond distances ranging from 1.99–2.48 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four equivalent NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–O bond distances ranging from 2.18–2.29 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CuO6 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.43 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Sn–O bond distances ranging from 2.01–2.36 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 Nb5+, one Cu+1.67+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OLiCu2Sn tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Cu+1.67+ atoms to form distorted OLiNbCu2 tetrahedra that share corners with five OLiNbCuSn tetrahedra and an edgeedge with one OLiCu2Sn tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Cu+1.67+ atoms to form corner-sharing OLiNbCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Cu+1.67+ atom to form distorted corner-sharing OLiNb2Cu tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Cu+1.67+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu+1.67+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Nb5+, one Cu+1.67+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OLiNbCuSn 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 Cu+1.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Cu+1.67+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnFe(BO3)2 by Materials Project

Li2MnFe(BO3)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.20 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Nb2Fe3O16 by Materials Project

Li4Ti3Nb2Fe3O16 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 three equivalent NbO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Li–O bond distances ranging from 1.86–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. There are two 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 NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.88–2.26 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent TiO6 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 Ti–O bond distances ranging from 1.86–2.25 Å. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Nb–O bond distances ranging from 1.90–2.31 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–O bond distances ranging from 2.10–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.01–2.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb+3.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb+3.50+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form corner-sharing OLiTi2Fe tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb+3.50+, and one Fe3+ atom to form distorted OLiTiNbFe tetrahedra that share corners with three OLiTi2Fe tetrahedra and an edgeedge with one OLiTiNbFe tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb+3.50+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb+3.50+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb+3.50+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb+3.50+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiNbFe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Mn3Nb2O16 by Materials Project

Li4Ti3Nb2Mn3O16 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 three equivalent NbO6 octahedra, corners with four TiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are two shorter (2.02 Å) and two longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (2.07 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Li–O bond distances ranging from 1.86–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four MnO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. There are two 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 NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.89–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.22 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Nb–O bond distances ranging from 1.91–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Nb–O bond distances ranging from 1.90–2.33 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 2.10–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 2.06–2.33 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 Mn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form distorted OLiTi2Mn trigonal pyramids that share corners with four OLiMn2Nb tetrahedra and edges with two equivalent OLiTiMnNb tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form OLiTi2Mn tetrahedra that share corners with four equivalent OLiTiMnNb tetrahedra and corners with three equivalent OLiTi2Mn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn2+ atoms to form corner-sharing OLiTiMn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb5+, and one Mn2+ atom to form distorted OLiTiMnNb tetrahedra that share corners with three OLiTi2Mn tetrahedra, an edgeedge with one OLiTiMnNb tetrahedra, and an edgeedge with one OLiTi2Mn trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Mn2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb5+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb5+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Mn2+ atoms to form distorted OLiMn2Nb tetrahedra that share corners with two equivalent OLiTiMn2 tetrahedra and a cornercorner with one OLiTi2Mn trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Cr3Sn3O16 by Materials Project

Li4Ti2Cr3Sn3O16 is Spinel-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 three equivalent TiO6 octahedra, corners with four SnO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.78–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.79–2.03 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 CrO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.07 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 SnO6 octahedra, corners with four equivalent CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.99–2.17 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–O bond distances ranging from 2.01–2.11 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 2.04–2.15 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 Cr+2.67+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.67+, and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cr+2.67+, and two equivalent Sn4+ atoms to form distorted corner-sharing OLiCrSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom to form distorted corner-sharing OLiCr2Sn tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom to form distorted OLiTiCrSn tetrahedra that share corners with three OLiCrSn2 tetrahedra and an edgeedge with one OLiTiCrSn tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Sn4+ 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 Cr+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+2.67+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr+2.67+ atoms to form distorted corner-sharing OLiTiCr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ni3Sn3(SbO8)2 by Materials Project

Li4Ni3Sn3(SbO8)2 is Spinel-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 three equivalent SbO6 octahedra, corners with four SnO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the second 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 1.79–2.28 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 1.86–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four NiO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–O bond distances ranging from 1.92–2.08 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 SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ni–O bond distances ranging from 2.02–2.16 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 2.00–2.17 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sn–O bond distances ranging from 2.04–2.14 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.95–2.18 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni2+, one Sn4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sn4+, and one Sb5+ atom. In the third O2- site, O2- is bonded to one Li1+, one Ni2+, and two equivalent Sn4+ atoms to form distorted OLiNiSn2 trigonal pyramids that share corners with three equivalent OLiNiSn2 tetrahedra and edges with two equivalent OLiNiSnSb tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Ni2+, and two equivalent Sn4+ atoms to form distorted OLiNiSn2 tetrahedra that share corners with four equivalent OLiNiSnSb tetrahedra and corners with three equivalent OLiNiSn2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sn4+ atom to form corner-sharing OLiNi2Sn tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ni2+, one Sn4+, and one Sb5+ atom to form distorted OLiNiSnSb tetrahedra that share corners with three OLiNiSn2 tetrahedra, a cornercorner with one OLiNi2Sn trigonal pyramid, an edgeedge with one OLiNiSnSb tetrahedra, and an edgeedge with one OLiNiSn2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Sn4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni2+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni2+, one Sn4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sn4+ atom to form distorted corner-sharing OLiNi2Sn trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni2+, one Sn4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗