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DOE OSTI2020

Materials Data on Ti4Si4Ni by Materials Project

Ti4NiSi4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.62–2.78 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with seven TiSi7 pentagonal bipyramids, a cornercorner with one TiSi6 pentagonal pyramid, corners with four equivalent NiSi5 trigonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, faces with four equivalent TiSi6 octahedra, faces with three TiSi7 pentagonal bipyramids, and faces with two equivalent TiSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ti–Si bond distances ranging from 2.55–2.85 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with five TiSi7 pentagonal bipyramids, corners with two equivalent TiSi6 pentagonal pyramids, corners with four equivalent NiSi5 trigonal bipyramids, edges with two equivalent TiSi6 pentagonal pyramids, faces with two equivalent TiSi6 octahedra, faces with five TiSi7 pentagonal bipyramids, and faces with two equivalent NiSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Ti–Si bond distances ranging from 2.54–2.80 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with six equivalent TiSi6 octahedra, corners with four TiSi7 pentagonal bipyramids, a cornercorner with one TiSi6 pentagonal pyramid, corners with two equivalent NiSi5 trigonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, faces with two equivalent TiSi6 octahedra, faces with five TiSi7 pentagonal bipyramids, a faceface with one TiSi6 pentagonal pyramid, and faces with two equivalent NiSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of Ti–Si bond distances ranging from 2.65–2.82 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to six Si4- atoms to form distorted TiSi6 pentagonal pyramids that share corners with four equivalent TiSi6 octahedra, corners with five TiSi7 pentagonal bipyramids, corners with two equivalent TiSi6 pentagonal pyramids, corners with two equivalent NiSi5 trigonal bipyramids, edges with three TiSi7 pentagonal bipyramids, edges with two equivalent NiSi5 trigonal bipyramids, faces with two equivalent TiSi6 octahedra, and faces with three TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ti–Si bond distances ranging from 2.54–2.78 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with two equivalent TiSi6 octahedra, corners with six TiSi7 pentagonal bipyramids, a cornercorner with one TiSi6 pentagonal pyramid, corners with four equivalent NiSi5 trigonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, an edgeedge with one TiSi6 pentagonal pyramid, faces with two equivalent TiSi6 octahedra, faces with three TiSi7 pentagonal bipyramids, and faces with two equivalent NiSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–Si bond distances ranging from 2.51–2.81 Å. In the seventh Ti+3.50+ site, Ti+3.50+ is bonded to six Si4- atoms to form distorted TiSi6 octahedra that share corners with two equivalent TiSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, corners with two equivalent TiSi6 pentagonal pyramids, corners with four equivalent NiSi5 trigonal bipyramids, an edgeedge with one TiSi6 octahedra, edges with two equivalent NiSi5 trigonal bipyramids, faces with two equivalent TiSi6 octahedra, faces with five TiSi7 pentagonal bipyramids, and a faceface with one TiSi6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–Si bond distances ranging from 2.51–2.64 Å. Ni2+ is bonded to five Si4- atoms to form distorted NiSi5 trigonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with seven TiSi7 pentagonal bipyramids, a cornercorner with one TiSi6 pentagonal pyramid, edges with two equivalent TiSi6 octahedra, an edgeedge with one TiSi6 pentagonal pyramid, an edgeedge with one NiSi5 trigonal bipyramid, faces with three TiSi7 pentagonal bipyramids, and a faceface with one NiSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Ni–Si bond distances ranging from 2.30–2.34 Å. There are seven inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four Ti+3.50+, two equivalent Ni2+, and three Si4- atoms. There are one shorter (2.42 Å) and two longer (2.52 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ti+3.50+ and two equivalent Ni2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Ti+3.50+, two equivalent Ni2+, and one Si4- atom. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ti+3.50+ and two equivalent Ni2+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Ti+3.50+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ti+3.50+ and two equivalent Ni2+ atoms. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to seven Ti+3.50+ and three Si4- atoms. There are one shorter (2.50 Å) and one longer (2.60 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMn2Ru4O11 by Materials Project

BaMn2Ru4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with two MnO6 octahedra, edges with four RuO6 octahedra, edges with three equivalent MnO5 trigonal bipyramids, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.05 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two MnO6 octahedra, corners with ten RuO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 2.07–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 2.07–2.18 Å. There are six inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.01–2.06 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ru–O bond distances ranging from 2.01–2.06 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.00–2.06 Å. In the fourth Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ru–O bond distances ranging from 2.01–2.06 Å. In the fifth Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four RuO6 octahedra, corners with three equivalent MnO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ru–O bond distances ranging from 2.00–2.05 Å. In the sixth Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four RuO6 octahedra, corners with three equivalent MnO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ru–O bond distances ranging from 1.99–2.05 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Mn2+, and two Ru4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Mn2+, and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Mn2+, and two Ru4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two Ru4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ru4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mn2+, and two Ru4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mn2+, and two Ru4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mn2+, and two Ru4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ru4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mn2+, and two Ru4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Mg by Materials Project

MgTm5 is Magnesium-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Tm atoms to form MgTm12 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with six equivalent MgTm12 cuboctahedra, edges with twelve TmTm10Mg2 cuboctahedra, and faces with twenty TmTm10Mg2 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.49 Å) Mg–Tm bond lengths. There are twelve inequivalent Tm sites. In the first Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the second Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the third Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the fourth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.49 Å. In the fifth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are two shorter (3.38 Å) and one longer (3.43 Å) Tm–Tm bond lengths. In the sixth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the seventh Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are one shorter (3.38 Å) and one longer (3.43 Å) Tm–Tm bond lengths. In the eighth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. All Tm–Mg bond lengths are 3.49 Å. There are two shorter (3.43 Å) and three longer (3.49 Å) Tm–Tm bond lengths. In the ninth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. All Tm–Mg bond lengths are 3.49 Å. Both Tm–Tm bond lengths are 3.38 Å. In the tenth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. Both Tm–Mg bond lengths are 3.40 Å. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the eleventh Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm9Mg3 cuboctahedra. Both Tm–Mg bond lengths are 3.40 Å. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the twelfth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(InPb)3 by Materials Project

Y2(InPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Y is bonded to six In and six Pb atoms to form YIn6Pb6 cuboctahedra that share corners with eight PbY4In4 cuboctahedra, corners with twelve equivalent YIn6Pb6 cuboctahedra, edges with eight PbY4In4 cuboctahedra, edges with twelve InY4In2Pb6 cuboctahedra, faces with two equivalent PbY4In8 cuboctahedra, faces with six equivalent YIn6Pb6 cuboctahedra, and faces with six InY4In2Pb6 cuboctahedra. There are two shorter (3.39 Å) and four longer (3.40 Å) Y–In bond lengths. There are two shorter (3.37 Å) and four longer (3.38 Å) Y–Pb bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Y, two equivalent In, and six Pb atoms to form distorted InY4In2Pb6 cuboctahedra that share corners with eight PbY4In4 cuboctahedra, corners with twelve equivalent InY4In2Pb6 cuboctahedra, edges with four equivalent InY4In4Pb4 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight PbY4In4 cuboctahedra, faces with two equivalent PbY4In8 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. Both In–In bond lengths are 3.36 Å. There are two shorter (3.37 Å) and four longer (3.40 Å) In–Pb bond lengths. In the second In site, In is bonded to four equivalent Y, four equivalent In, and four equivalent Pb atoms to form distorted InY4In4Pb4 cuboctahedra that share corners with four equivalent InY4In4Pb4 cuboctahedra, corners with eight equivalent PbY4In4 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight equivalent InY4In2Pb6 cuboctahedra, edges with eight equivalent PbY4In4 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, faces with six PbY4In4 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. All In–Pb bond lengths are 3.40 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Y and four equivalent In atoms to form distorted PbY4In4 cuboctahedra that share corners with eight equivalent YIn6Pb6 cuboctahedra, corners with sixteen InY4In2Pb6 cuboctahedra, edges with four equivalent YIn6Pb6 cuboctahedra, edges with four equivalent InY4In2Pb6 cuboctahedra, edges with twelve PbY4In4 cuboctahedra, faces with two equivalent InY4In4Pb4 cuboctahedra, and faces with four equivalent PbY4In4 cuboctahedra. In the second Pb site, Pb is bonded to four equivalent Y and eight In atoms to form PbY4In8 cuboctahedra that share corners with twelve PbY4In8 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight equivalent InY4In2Pb6 cuboctahedra, edges with eight equivalent PbY4In4 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, faces with six PbY4In8 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. In the third Pb site, Pb is bonded to four equivalent Y and four equivalent In atoms to form distorted PbY4In4 cuboctahedra that share corners with eight equivalent YIn6Pb6 cuboctahedra, corners with eight equivalent InY4In2Pb6 cuboctahedra, corners with eight equivalent PbY4In8 cuboctahedra, edges with four equivalent YIn6Pb6 cuboctahedra, edges with four equivalent PbY4In4 cuboctahedra, edges with twelve InY4In2Pb6 cuboctahedra, and faces with six PbY4In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5Sc5(Si5Ir2)4 by Materials Project

Lu5Sc5(Ir2Si5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to eight Si+2.80- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.84–3.05 Å. In the second Lu3+ site, Lu3+ is bonded to eight Si+2.80- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.85–3.05 Å. In the third Lu3+ site, Lu3+ is bonded to eight Si+2.80- atoms to form distorted LuSi8 hexagonal bipyramids that share corners with four IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent LuSi8 hexagonal bipyramids, and faces with four IrSi5 trigonal bipyramids. There are a spread of Lu–Si bond distances ranging from 2.85–3.05 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Lu–Si bond distances ranging from 3.14–3.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.12–3.25 Å. In the second Sc3+ site, Sc3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.11–3.24 Å. In the third Sc3+ site, Sc3+ is bonded to twelve Si+2.80- atoms to form distorted ScSi12 cuboctahedra that share corners with eight IrSi5 trigonal bipyramids, edges with eight LuSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.80–3.23 Å. There are four inequivalent Ir+3.25+ sites. In the first Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.37–2.48 Å. In the second Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.36–2.48 Å. In the third Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.36–2.47 Å. In the fourth Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent LuSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent LuSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.36–2.46 Å. There are eleven inequivalent Si+2.80- sites. In the first Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, four equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.29 Å. In the second Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, four equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. In the third Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four Lu3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.31 Å. In the fourth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, three Sc3+, and two Ir+3.25+ atoms. In the fifth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, three Sc3+, and two Ir+3.25+ atoms. In the sixth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Lu3+, three Sc3+, and two Ir+3.25+ atoms. In the seventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four Lu3+, one Sc3+, and two Ir+3.25+ atoms. In the eighth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two Lu3+, two equivalent Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Si–Si bond lengths. In the ninth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Lu3+, three Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) Si–Si bond lengths. In the tenth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Lu3+, three Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. In the eleventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Lu3+, three Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Pb7Se13 by Materials Project

Pb7Bi4Se13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with four equivalent BiSe6 octahedra, edges with six PbSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (3.09 Å) and two longer (3.16 Å) Pb–Se bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with two equivalent PbSe6 octahedra, corners with two equivalent BiSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five equivalent PbSe6 octahedra, edges with five equivalent BiSe6 octahedra, and edges with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Pb–Se bond distances ranging from 2.94–3.37 Å. In the third Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with four BiSe6 octahedra, corners with four equivalent PbSe7 pentagonal bipyramids, edges with three equivalent BiSe6 octahedra, edges with four PbSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of Pb–Se bond distances ranging from 2.99–3.23 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with four BiSe6 octahedra, corners with five PbSe6 octahedra, edges with three PbSe6 octahedra, edges with three equivalent BiSe6 octahedra, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–69°. There are a spread of Pb–Se bond distances ranging from 2.97–3.39 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with five PbSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, edges with four equivalent BiSe6 octahedra, and edges with six PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Bi–Se bond distances ranging from 2.82–3.27 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one BiSe6 octahedra, corners with three PbSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, edges with two equivalent BiSe6 octahedra, edges with five equivalent PbSe6 octahedra, and edges with three equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Bi–Se bond distances ranging from 2.83–3.17 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Pb2+ and two equivalent Bi3+ atoms to form SeBi2Pb4 octahedra that share corners with four equivalent SeBi2Pb4 octahedra, corners with two equivalent SeBiPb3 tetrahedra, and edges with eight SeBi2Pb4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Se2- site, Se2- is bonded to three Pb2+ and one Bi3+ atom to form distorted SeBiPb3 tetrahedra that share corners with two SeBi2Pb4 octahedra, corners with two equivalent SeBi2Pb3 square pyramids, corners with two equivalent SeBiPb3 tetrahedra, and edges with two equivalent SeBi2Pb4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the third Se2- site, Se2- is bonded to three Pb2+ and three equivalent Bi3+ atoms to form SeBi3Pb3 octahedra that share corners with two equivalent SeBi3Pb3 octahedra, corners with two equivalent SeBi2Pb3 square pyramids, a cornercorner with one SeBiPb3 tetrahedra, edges with five equivalent SeBi3Pb3 octahedra, and edges with five equivalent SeBi2Pb3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth Se2- site, Se2- is bonded to three Pb2+ and two equivalent Bi3+ atoms to form SeBi2Pb3 square pyramids that share corners with two equivalent SeBi3Pb3 octahedra, a cornercorner with one SeBi2Pb3 square pyramid, corners with two equivalent SeBiPb3 tetrahedra, edges with five equivalent SeBi3Pb3 octahedra, and edges with two equivalent SeBi2Pb3 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth Se2- site, Se2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form SeBi2Pb4 octahedra that share corners with two equivalent SeBi2Pb4 octahedra, edges with seven SeBi2Pb4 octahedra, and edges with two equivalent SeBiPb3 tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr2CaTi5O15 by Materials Project

Ba2Sr2CaTi5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six SrO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with three BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.89 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six SrO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with three BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.89 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.84 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.79 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Sc5(Si5Ir2)4 by Materials Project

Dy5Sc5(Ir2Si5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a distorted q4 geometry to ten Si+2.80- atoms. There are a spread of Dy–Si bond distances ranging from 3.16–3.22 Å. In the second Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Dy–Si bond distances ranging from 3.15–3.23 Å. In the third Dy3+ site, Dy3+ is bonded to twelve Si+2.80- atoms to form distorted DySi12 cuboctahedra that share corners with eight IrSi5 trigonal bipyramids, edges with eight ScSi8 hexagonal bipyramids, faces with two equivalent DySi12 cuboctahedra, and faces with four IrSi5 trigonal bipyramids. There are a spread of Dy–Si bond distances ranging from 2.86–3.25 Å. There are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–2.99 Å. In the second Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–2.99 Å. In the third Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–3.00 Å. In the fourth Sc3+ site, Sc3+ is bonded in a distorted q4 geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.14–3.21 Å. There are four inequivalent Ir+3.25+ sites. In the first Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.47 Å. In the second Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.45 Å. In the third Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.46 Å. In the fourth Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.47 Å. There are eleven inequivalent Si+2.80- sites. In the first Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four equivalent Dy3+, two equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.36 Å. In the second Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four equivalent Dy3+, two equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. In the third Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Dy3+, four Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.34 Å. In the fourth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.39 Å. In the fifth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. In the sixth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.39 Å. In the seventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Dy3+, four Sc3+, and two Ir+3.25+ atoms. In the eighth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Dy3+, two Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Si–Si bond lengths. In the ninth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. Both Si–Si bond lengths are 2.78 Å. In the tenth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. In the eleventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CaTb2Ti3(CuO7)2 by Materials Project

Ba2CaTb2Ti3(CuO7)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent TbO12 cuboctahedra, a faceface with one TbO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.22 Å. Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.78 Å) Ca–O bond lengths. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded to twelve O2- atoms to form TbO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent TbO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with four equivalent TbO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.62–2.76 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.88–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four equivalent TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and one longer (2.45 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and one longer (2.49 Å) Cu–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Tb3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(TlPb)3 by Materials Project

La2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Tl and six Pb atoms to form LaTl6Pb6 cuboctahedra that share corners with eight TlLa4Pb4 cuboctahedra, corners with twelve equivalent LaTl6Pb6 cuboctahedra, edges with eight TlLa4Pb4 cuboctahedra, edges with twelve PbLa4Tl6Pb2 cuboctahedra, faces with two equivalent TlLa4Pb8 cuboctahedra, faces with six equivalent LaTl6Pb6 cuboctahedra, and faces with six PbLa4Tl6Pb2 cuboctahedra. There are two shorter (3.46 Å) and four longer (3.51 Å) La–Tl bond lengths. There are two shorter (3.45 Å) and four longer (3.51 Å) La–Pb bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent La and four equivalent Pb atoms to form distorted TlLa4Pb4 cuboctahedra that share corners with eight equivalent LaTl6Pb6 cuboctahedra, corners with sixteen PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent LaTl6Pb6 cuboctahedra, edges with four equivalent PbLa4Tl6Pb2 cuboctahedra, edges with twelve TlLa4Pb4 cuboctahedra, faces with two equivalent PbLa4Tl4Pb4 cuboctahedra, and faces with four equivalent TlLa4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.49 Å. In the second Tl site, Tl is bonded to four equivalent La and eight Pb atoms to form TlLa4Pb8 cuboctahedra that share corners with twelve TlLa4Pb8 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent PbLa4Tl6Pb2 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, faces with six TlLa4Pb8 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.51 Å) Tl–Pb bond lengths. In the third Tl site, Tl is bonded to four equivalent La and four equivalent Pb atoms to form distorted TlLa4Pb4 cuboctahedra that share corners with eight equivalent LaTl6Pb6 cuboctahedra, corners with eight equivalent TlLa4Pb8 cuboctahedra, corners with eight equivalent PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent LaTl6Pb6 cuboctahedra, edges with four equivalent TlLa4Pb4 cuboctahedra, edges with twelve PbLa4Tl6Pb2 cuboctahedra, and faces with six TlLa4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.49 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent La, six Tl, and two equivalent Pb atoms to form distorted PbLa4Tl6Pb2 cuboctahedra that share corners with eight TlLa4Pb4 cuboctahedra, corners with twelve equivalent PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent PbLa4Tl4Pb4 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight TlLa4Pb4 cuboctahedra, faces with two equivalent TlLa4Pb8 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.47 Å. In the second Pb site, Pb is bonded to four equivalent La, four equivalent Tl, and four equivalent Pb atoms to form distorted PbLa4Tl4Pb4 cuboctahedra that share corners with four equivalent PbLa4Tl4Pb4 cuboctahedra, corners with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent PbLa4Tl6Pb2 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, faces with six TlLa4Pb4 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Mn3Cu9P7 by Materials Project

Tb2Mn3Cu9P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with two equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, corners with four MnP5 trigonal bipyramids, edges with twelve CuP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. There are two shorter (2.90 Å) and four longer (2.91 Å) Tb–P bond lengths. In the second Tb3+ site, Tb3+ is bonded to six P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with two equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, corners with four MnP5 trigonal bipyramids, an edgeedge with one MnP5 square pyramid, edges with nine CuP4 tetrahedra, edges with two MnP5 trigonal bipyramids, and faces with two equivalent TbP6 pentagonal pyramids. There are two shorter (2.90 Å) and four longer (2.91 Å) Tb–P bond lengths. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five P3- atoms to form distorted MnP5 square pyramids that share corners with four TbP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, corners with four MnP5 trigonal bipyramids, an edgeedge with one TbP6 pentagonal pyramid, edges with two equivalent MnP5 square pyramids, edges with seven CuP4 tetrahedra, and edges with two MnP5 trigonal bipyramids. There are a spread of Mn–P bond distances ranging from 2.41–2.65 Å. In the second Mn2+ site, Mn2+ is bonded to five P3- atoms to form distorted MnP5 trigonal bipyramids that share corners with four TbP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with eight CuP4 tetrahedra, corners with two equivalent MnP5 trigonal bipyramids, an edgeedge with one TbP6 pentagonal pyramid, an edgeedge with one MnP5 square pyramid, edges with seven CuP4 tetrahedra, and edges with three MnP5 trigonal bipyramids. There are a spread of Mn–P bond distances ranging from 2.41–2.66 Å. In the third Mn2+ site, Mn2+ is bonded to five P3- atoms to form distorted MnP5 trigonal bipyramids that share corners with four TbP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with eight CuP4 tetrahedra, corners with two equivalent MnP5 trigonal bipyramids, an edgeedge with one TbP6 pentagonal pyramid, an edgeedge with one MnP5 square pyramid, edges with seven CuP4 tetrahedra, and edges with three MnP5 trigonal bipyramids. There are a spread of Mn–P bond distances ranging from 2.39–2.63 Å. There are nine inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, corners with two equivalent MnP5 trigonal bipyramids, edges with three TbP6 pentagonal pyramids, edges with two equivalent MnP5 square pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.32–2.41 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with twelve CuP4 tetrahedra, edges with three TbP6 pentagonal pyramids, edges with three CuP4 tetrahedra, and edges with two equivalent MnP5 trigonal bipyramids. There are a spread of Cu–P bond distances ranging from 2.32–2.43 Å. In the third Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, corners with two equivalent MnP5 trigonal bipyramids, edges with three TbP6 pentagonal pyramids, edges with three CuP4 tetrahedra, and edges with two equivalent MnP5 trigonal bipyramids. There are one shorter (2.32 Å) and three longer (2.40 Å) Cu–P bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four TbP6 pentagonal pyramids, corners with ten CuP4 tetrahedra, corners with two equivalent MnP5 trigonal bipyramids, an edgeedge with one TbP6 pentagonal pyramid, edges with two equivalent MnP5 square pyramids, edges with three CuP4 tetrahedra, and edges with two equivalent MnP5 trigonal bipyramids. There are a spread of Cu–P bond distances ranging from 2.31–2.40 Å. In the fifth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four TbP6 pentagonal pyramids, corners with ten CuP4 tetrahedra, corners with two equivalent MnP5 trigonal bipyramids, an edgeedge with one TbP6 pentagonal pyramid, edges with two equivalent MnP5 square pyramids, edges with three CuP4 tetrahedra, and edges with two equivalent MnP5 trigonal bipyramids. There are a spread of Cu–P bond distances ranging from 2.32–2.40 Å. In the sixth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four TbP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one TbP6 pentagonal pyramid, edges with three CuP4 tetrahedra, and edges with four MnP5 trigonal bipyramids. There are a spread of Cu–P bond distances ranging from 2.28–2.42 Å. In the seventh Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with two equivalent MnP5 square pyramids, corners with ten CuP4 tetrahedra, corners with two MnP5 trigonal bipyramids, edges with three TbP6 pentagonal pyramids, an edgeedge with one MnP5 square pyramid, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.39–2.45 Å. In the eighth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, a cornercorner with one MnP5 square pyramid, corners with ten CuP4 tetrahedra, corners with three MnP5 trigonal bipyramids, edges with three TbP6 pentagonal pyramids, edges with four CuP4 tetrahedra, and an edgeedge with one MnP5 trigonal bipyramid. There are a spread of Cu–P bond distances ranging from 2.35–2.44 Å. In the ninth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, a cornercorner with one MnP5 square pyramid, corners with ten CuP4 tetrahedra, corners with three MnP5 trigonal bipyramids, edges with three TbP6 pentagonal pyramids, edges with four CuP4 tetrahedra, and an edgeedge with one MnP5 trigonal bipyramid. There are a spread of Cu–P bond distances ranging from 2.39–2.43 Å. There are seven inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+, two equivalent Mn2+, and five Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+, two equivalent Mn2+, and five Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+, two equivalent Mn2+, and five Cu1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+, one Mn2+, and six Cu1+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+, one Mn2+, and six Cu1+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+, one Mn2+, and six Cu1+ atoms. In the seventh P3- site, P3- is bonded in a 9-coordinate geometry to six Mn2+ and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li23(MnAs)20 by Materials Project

Li23(MnAs)20 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. There are one shorter (2.72 Å) and one longer (2.75 Å) Li–Mn bond lengths. There are two shorter (2.63 Å) and two longer (2.68 Å) Li–As bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. Both Li–Mn bond lengths are 2.77 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Li–As bond lengths. In the third Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Li–Mn bond lengths. All Li–As bond lengths are 2.68 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. Both Li–Mn bond lengths are 2.77 Å. All Li–As bond lengths are 2.68 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two Mn, and four As atoms. Both Li–Li bond lengths are 2.61 Å. There are one shorter (2.73 Å) and one longer (2.89 Å) Li–Mn bond lengths. There are two shorter (2.65 Å) and two longer (2.70 Å) Li–As bond lengths. In the sixth Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. Both Li–Mn bond lengths are 2.70 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Li–As bond lengths. In the seventh Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two Mn, and four As atoms. Both Li–Li bond lengths are 2.61 Å. There are one shorter (2.71 Å) and one longer (2.89 Å) Li–Mn bond lengths. There are two shorter (2.64 Å) and two longer (2.70 Å) Li–As bond lengths. In the eighth Li site, Li is bonded in a 10-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.68 Å. There are two shorter (2.81 Å) and four longer (3.14 Å) Li–As bond lengths. In the ninth Li site, Li is bonded in a 6-coordinate geometry to two Mn and four As atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Li–Mn bond lengths. There are two shorter (2.67 Å) and two longer (2.68 Å) Li–As bond lengths. In the tenth Li site, Li is bonded in a 10-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.69 Å. There are a spread of Li–As bond distances ranging from 2.81–3.14 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two Mn, and four As atoms. Both Li–Li bond lengths are 2.61 Å. There are one shorter (2.71 Å) and one longer (2.91 Å) Li–Mn bond lengths. There are two shorter (2.64 Å) and two longer (2.70 Å) Li–As bond lengths. In the twelfth Li site, Li is bonded in a 10-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.69 Å. There are a spread of Li–As bond distances ranging from 2.81–3.14 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to four Li and four As atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Mn–As bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.55 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. The Mn–Li bond length is 2.77 Å. All Mn–As bond lengths are 2.56 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to two equivalent Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the sixth Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the seventh Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. There are two shorter (2.55 Å) and two longer (2.57 Å) Mn–As bond lengths. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to four Li and four As atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mn–As bond lengths. In the ninth Mn site, Mn is bonded in a 6-coordinate geometry to two Li and four As atoms. All Mn–As bond lengths are 2.56 Å. In the tenth Mn site, Mn is bonded in a 12-coordinate geometry to four Li and four As atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mn–As bond lengths. There are eighteen inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the second As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the third As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the fourth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the fifth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the sixth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the seventh As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the eighth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the ninth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the tenth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the eleventh As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the twelfth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the thirteenth As site, As is bonded in a body-centered cubic geometry to eight Li and four equivalent Mn atoms. In the fourteenth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the fifteenth As site, As is bonded in a distorted q6 geometry to five Li and four equivalent Mn atoms. In the sixteenth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. All As–Li bond lengths are 2.68 Å. In the seventeenth As site, As is bonded in a body-centered cubic geometry to eight Li and four equivalent Mn atoms. In the eighteenth As site, As is bonded in a body-centered cubic geometry to eight Li and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuCO3 by Materials Project

LiCuCO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 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 and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.09 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 two equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are two shorter (1.97 Å) and two longer (2.03 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one CuO4 trigonal pyramid and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are nine inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.74 Å. In the second Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.73 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.37 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.56 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.44 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.58 Å. In the eighth Cu1+ site, Cu1+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.10–2.28 Å. In the ninth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.43 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr2Ni3Sb3O16 by Materials Project

Li4Cr2Ni3Sb3O16 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 trigonal pyramids that share corners with three equivalent CrO6 octahedra, corners with four SbO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Li–O bond distances ranging from 1.96–2.14 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 SbO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 1.77–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent SbO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 1.83–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four NiO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.92–2.21 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.93–2.33 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 CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with four equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 1.97–2.16 Å. There are two inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 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 Cr+4.50+, one Ni2+, and one Sb+4.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Sb+4.33+ atoms to form distorted OLiCrSb2 trigonal pyramids that share corners with four OLiNiSb2 tetrahedra, a cornercorner with one OLiNi2Sb trigonal pyramid, and edges with two equivalent OLiCrNiSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni2+, and two equivalent Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ni2+, and two equivalent Sb+4.33+ atoms to form distorted OLiNiSb2 tetrahedra that share corners with four equivalent OLiCrNiSb tetrahedra and corners with two equivalent OLiCrSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sb+4.33+ atom to form distorted OLiNi2Sb tetrahedra that share corners with two equivalent OLiCrNi2 tetrahedra and corners with three equivalent OLiNi2Sb trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Cr+4.50+, one Ni2+, and one Sb+4.33+ atom to form distorted OLiCrNiSb tetrahedra that share corners with three OLiNiSb2 tetrahedra, corners with two OLiNi2Sb trigonal pyramids, an edgeedge with one OLiCrNiSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, and two equivalent Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, and two equivalent Ni2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, one Ni2+, and one Sb+4.33+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sb+4.33+ atom to form distorted OLiNi2Sb trigonal pyramids that share corners with five OLiNi2Sb tetrahedra, a cornercorner with one OLiCrSb2 trigonal pyramid, and an edgeedge with one OLiCrNi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, one Ni2+, and one Sb+4.33+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing OLiCrNi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Cr3Fe3O16 by Materials Project

Li4Ti2Cr3Fe3O16 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 CrO6 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 1.97–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.78–1.97 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 FeO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 1.76–1.95 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 FeO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is three shorter (1.95 Å) and one 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 CrO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four 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 50–53°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. There are two inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ 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 FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. In the second Cr+3.67+ site, Cr+3.67+ 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 FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 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 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 53°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 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 FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.92–2.01 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 Cr+3.67+, and one Fe3+ 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 Cr+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr+3.67+, and one Fe3+ atom to form distorted corner-sharing OLiCr2Fe trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr+3.67+, and one Fe3+ atom to form corner-sharing OLiCr2Fe tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+3.67+, and two equivalent Fe3+ atoms to form distorted OLiCrFe2 tetrahedra that share corners with six OLiTiCrFe tetrahedra and corners with three equivalent OLiCrFe2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+3.67+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr+3.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+3.67+, and one Fe3+ atom to form distorted OLiTiCrFe tetrahedra that share corners with four OLiTiCrFe tetrahedra, a cornercorner with one OLiCr2Fe trigonal pyramid, edges with two OLiTiCrFe tetrahedra, and an edgeedge with one OLiCrFe2 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, one Cr+3.67+, and two equivalent Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with three equivalent OLiCrFe2 tetrahedra and edges with three OLiTiCrFe tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+3.67+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form distorted OLiTiFe2 tetrahedra that share corners with four OLiTiCrFe tetrahedra, a cornercorner with one OLiCr2Fe trigonal pyramid, edges with two equivalent OLiTiCrFe tetrahedra, and an edgeedge with one OLiCrFe2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlCr2SbO8 by Materials Project

Li2Cr2AlSbO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 AlO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three AlO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There is one shorter (1.82 Å) and three longer (1.97 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three CrO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 1.77–1.97 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.97 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three CrO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Li–O bond distances ranging from 1.77–1.98 Å. In the eighth 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 1.81–1.98 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three CrO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Li–O bond distances ranging from 1.77–1.98 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. All Li–O bond lengths are 1.97 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three AlO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is three shorter (1.97 Å) and one longer (1.99 Å) Li–O bond length. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are twelve 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.07 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. In the third 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.07 Å. In the fourth 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.07 Å. In the fifth 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the sixth 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.07 Å. In the seventh 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the eighth 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the ninth 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the tenth 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, edges with two equivalent AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the eleventh 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 four AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the twelfth 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, edges with two equivalent AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. There are six 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.90–2.02 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, edges with two equivalent AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the third 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.90–2.02 Å. In the fourth 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 four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. In the fifth 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, edges with two equivalent AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the sixth 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, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Cu3(TeO8)2 by Materials Project

Li4Fe3Cu3(TeO8)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 TeO6 octahedra, corners with four CuO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.08 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 FeO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–O bond distances ranging from 1.87–2.06 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 FeO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four FeO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.96–2.03 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 TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cu–O bond distances ranging from 1.89–2.40 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cu–O bond distances ranging from 1.92–2.23 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Te–O bond distances ranging from 1.96–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Te–O bond distances ranging from 1.95–2.02 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 Fe3+, one Cu+2.33+, and one Te6+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu+2.33+, and one Te6+ atom to form distorted OLiCu2Te tetrahedra that share corners with three OLiFe2Cu tetrahedra and an edgeedge with one OLiFeCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Cu+2.33+ atoms to form distorted OLiFeCu2 tetrahedra that share corners with three equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiFe2Te trigonal pyramid, and an edgeedge with one OLiCu2Te tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Cu+2.33+ atoms to form corner-sharing OLiFeCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Cu+2.33+ atom to form OLiFe2Cu tetrahedra that share corners with three equivalent OLiFe2Cu tetrahedra and corners with two equivalent OLiFe2Te trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Cu+2.33+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cu+2.33+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Cu+2.33+, and one Te6+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Cu+2.33+ atom to form distorted OLiFe2Cu tetrahedra that share corners with four OLiCu2Te tetrahedra and an edgeedge with one OLiFe2Te trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu+2.33+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Te6+ atom to form distorted OLiFe2Te trigonal pyramids that share corners with three OLiFeCu2 tetrahedra and an edgeedge with one OLiFe2Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Co3(WO8)2 by Materials Project

Li4Cr3Co3(WO8)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 WO6 octahedra, corners with four CrO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There is one shorter (1.96 Å) and three longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 1.82–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.82–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four CoO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of W–O bond distances ranging from 1.91–2.02 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 WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.12 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with four equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cr–O bond distances ranging from 1.96–2.12 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 1.90–2.04 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–O bond distances ranging from 1.94–2.24 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 W6+, one Cr3+, and one Co+2.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one W6+, and two equivalent Cr3+ atoms to form distorted OLiCr2W tetrahedra that share corners with four OLiCr2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and edges with three OLiCr2Co tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Co+2.33+ atom to form distorted OLiCr2Co tetrahedra that share corners with three equivalent OLiCr2Co tetrahedra, corners with two equivalent OLiCrCoW trigonal pyramids, and edges with three OLiCr2W tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Co+2.33+ atom to form corner-sharing OLiCr2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Co+2.33+ atoms to form corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom to form distorted OLiCrCoW tetrahedra that share corners with four OLiCr2W tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and edges with three OLiCr2W tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, 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 W6+, and two equivalent Co+2.33+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom to form distorted OLiCrCoW trigonal pyramids that share corners with three OLiCr2Co tetrahedra, a cornercorner with one OLiCrCoW trigonal pyramid, and edges with two OLiCrCoW trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Co+2.33+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with six OLiCr2W tetrahedra and edges with two equivalent OLiCrCoW trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W6+, and two equivalent Co+2.33+ atoms.

36 MATERIALS SCIENCE↗