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DOE OSTI2020

Materials Data on LiMg6Ga by Materials Project

LiMg6Ga is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Ga atoms to form LiMg10Ga2 cuboctahedra that share corners with six equivalent LiMg10Ga2 cuboctahedra, corners with twelve MgLi2Mg8Ga2 cuboctahedra, edges with four equivalent GaLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.07–3.15 Å. Both Li–Ga bond lengths are 3.09 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent LiMg10Ga2 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent LiMg10Ga2 cuboctahedra, edges with four equivalent GaLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. Both Mg–Ga bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Ga2 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent LiMg10Ga2 cuboctahedra, edges with sixteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with six equivalent GaLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Ga2 cuboctahedra. There are six shorter (3.10 Å) and one longer (3.12 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgMg10Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with twelve MgLi2Mg10 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.13 Å. There are one shorter (3.09 Å) and one longer (3.14 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.13 Å. There are one shorter (3.09 Å) and one longer (3.14 Å) Mg–Ga bond lengths. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Ga2 cuboctahedra, and faces with twelve MgLi2Mg8Ga2 cuboctahedra. The Mg–Mg bond length is 3.10 Å. Both Mg–Ga bond lengths are 3.11 Å. In the sixth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent LiMg10Ga2 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent LiMg10Ga2 cuboctahedra, edges with four equivalent GaLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. Both Mg–Ga bond lengths are 3.09 Å. In the seventh Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. Both Mg–Li bond lengths are 3.10 Å. There are a spread of Mg–Mg bond distances ranging from 3.09–3.13 Å. There are one shorter (3.09 Å) and one longer (3.14 Å) Mg–Ga bond lengths. Ga is bonded to two equivalent Li and ten Mg atoms to form GaLi2Mg10 cuboctahedra that share corners with six equivalent GaLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Ga2 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with fourteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3In2O6 by Materials Project

Ca3In2O6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent InO6 octahedra, corners with two equivalent InO5 square pyramids, edges with four CaO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Ca–O bond distances ranging from 2.27–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.89 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four InO6 octahedra, edges with three InO6 octahedra, and edges with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent InO6 octahedra, corners with three CaO6 octahedra, corners with two equivalent InO5 square pyramids, edges with two equivalent InO6 octahedra, and edges with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of Ca–O bond distances ranging from 2.29–2.63 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.73 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent InO6 octahedra, corners with two equivalent InO5 square pyramids, edges with three CaO6 octahedra, and edges with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ca–O bond distances ranging from 2.30–2.39 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four CaO6 octahedra, edges with four CaO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of In–O bond distances ranging from 2.15–2.29 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with four CaO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of In–O bond distances ranging from 2.12–2.53 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one InO5 square pyramid, edges with two equivalent InO6 octahedra, and edges with seven CaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–O bond distances ranging from 2.21–2.30 Å. In the fourth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 square pyramids that share a cornercorner with one InO6 octahedra, corners with six CaO6 octahedra, and edges with two equivalent InO5 square pyramids. The corner-sharing octahedra tilt angles range from 59–79°. There are a spread of In–O bond distances ranging from 2.13–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent In3+ atoms to form OCa4In2 octahedra that share corners with two equivalent OCa3In2 square pyramids, corners with three OCa3In2 trigonal bipyramids, edges with four OCa4In2 octahedra, edges with three OCa4In square pyramids, edges with two equivalent OCa2In2 tetrahedra, an edgeedge with one OCa4In trigonal bipyramid, and edges with two equivalent OCa3In trigonal pyramids. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent In3+ atoms to form distorted OCa4In2 octahedra that share corners with two equivalent OCa3In3 octahedra, corners with two equivalent OCa4In square pyramids, corners with two equivalent OCa3In2 trigonal bipyramids, edges with three OCa4In2 octahedra, edges with seven OCa3In2 square pyramids, and edges with two equivalent OCa4In trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to three Ca2+ and one In3+ atom to form distorted OCa3In trigonal pyramids that share corners with two equivalent OCa3In3 octahedra, corners with four OCa4In square pyramids, corners with four OCa3In2 trigonal bipyramids, corners with two equivalent OCa3In trigonal pyramids, edges with two equivalent OCa4In2 octahedra, and an edgeedge with one OCa4In square pyramid. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three In3+ atoms to form distorted OCa2In3 square pyramids that share corners with two equivalent OCa3In2 square pyramids, corners with three OCa3In2 trigonal bipyramids, corners with two equivalent OCa3In trigonal pyramids, edges with four OCa4In2 octahedra, edges with three OCa3In2 square pyramids, and an edgeedge with one OCa3In2 trigonal bipyramid. In the fifth O2- site, O2- is bonded to three Ca2+ and two equivalent In3+ atoms to form distorted OCa3In2 trigonal bipyramids that share corners with three OCa4In2 octahedra, corners with four OCa3In2 square pyramids, corners with two equivalent OCa2In2 tetrahedra, corners with two equivalent OCa4In trigonal bipyramids, corners with two equivalent OCa3In trigonal pyramids, edges with two equivalent OCa3In3 octahedra, edges with two OCa3In2 square pyramids, and edges with three OCa3In2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–41°. In the sixth O2- site, O2- is bonded to three Ca2+ and three In3+ atoms to form OCa3In3 octahedra that share corners with two equivalent OCa4In2 octahedra, corners with two equivalent OCa2In2 tetrahedra, corners with two equivalent OCa3In trigonal pyramids, edges with five OCa4In2 octahedra, edges with two equivalent OCa2In3 square pyramids, an edgeedge with one OCa2In2 tetrahedra, and edges with four OCa3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the seventh O2- site, O2- is bonded to four Ca2+ and one In3+ atom to form distorted OCa4In trigonal bipyramids that share corners with two equivalent OCa4In2 octahedra, corners with three OCa3In2 square pyramids, corners with two equivalent OCa3In2 trigonal bipyramids, corners with two equivalent OCa3In trigonal pyramids, edges with five OCa4In2 octahedra, an edgeedge with one OCa3In2 square pyramid, and edges with three OCa3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and two In3+ atoms to form distorted OCa2In2 tetrahedra that share corners with two equivalent OCa3In3 octahedra, corners with five OCa3In2 square pyramids, corners with two equivalent OCa2In2 tetrahedra, corners with two equivalent OCa3In2 trigonal bipyramids, and edges with three OCa3In3 octahedra. The corner-sharing octahedral tilt angles are 13°. In the ninth O2- site, O2- is bonded to three Ca2+ and two equivalent In3+ atoms to form OCa3In2 square pyramids that share corners with three OCa4In square pyramids, corners with two equivalent OCa2In2 tetrahedra, corners with four OCa3In2 trigonal bipyramids, edges with two equivalent OCa4In2 octahedra, edges with two equivalent OCa3In2 square pyramids, and edges with two OCa3In2 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent In3+ atoms. In the eleventh O2- site, O2- is bonded to four Ca2+ and one In3+ atom to form distorted OCa4In square pyramids that share corners with two equivalent OCa4In2 octahedra, corners with two equivalent OCa3In2 square pyramids, a cornercorner with one OCa2In2 tetrahedra, corners with two equivalent OCa3In trigonal pyramids, edges with three OCa4In2 octahedra, edges with four OCa4In square pyramids, and an edgeedge with one OCa3In trigonal pyramid. The corner-sharing octahedral tilt angles are 7°. In the twelfth O2- site, O2- is bonded to three Ca2+ and two equivalent In3+ atoms to form OCa3In2 square pyramids that share corners with two equivalent OCa4In2 octahedra, corners with three OCa3In2 square pyramids, corners with two equivalent OCa2In2 tetrahedra, edges with three OCa4In2 octahedra, and edges with five OCa4In square pyramids. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti4V4CoO18 by Materials Project

Li4Ti4V4CoO18 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–76°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.62 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–76°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. There are four 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 VO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four VO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four VO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent CoO6 octahedra, edges with four equivalent VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.04 Å) and two longer (2.34 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent CoO6 octahedra, edges with four equivalent VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.05 Å) and two longer (2.34 Å) Co–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ti3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form distorted OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2VCo2 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one V+3.50+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one V+3.50+, and two equivalent Co2+ atoms to form OLi2VCo2 square pyramids that share corners with two equivalent OLi2VCo2 square pyramids, a cornercorner with one OLi2V3 trigonal bipyramid, and edges with three equivalent OLi2VCo2 square pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and two equivalent V+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and two equivalent V+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent V+3.50+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+, one V+3.50+, and two equivalent Co2+ atoms to form OLi2VCo2 square pyramids that share corners with two equivalent OLi2VCo2 square pyramids, a cornercorner with one OLi2V3 trigonal bipyramid, and edges with three equivalent OLi2VCo2 square pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one V+3.50+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.50+ atoms to form distorted OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2VCo2 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2V3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2V3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the seventeenth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Hf–N bond distances ranging from 2.06–2.49 Å. There are two shorter (2.16 Å) and two longer (2.28 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.14 Å) and one longer (2.30 Å) Hf–N bond lengths. There are two shorter (2.14 Å) and two longer (2.33 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with two equivalent HfN4O2 octahedra, a cornercorner with one HfN5O2 pentagonal bipyramid, edges with three HfN5O octahedra, and edges with two equivalent HfN4O3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Hf–N bond distances ranging from 2.10–2.31 Å. The Hf–O bond length is 2.15 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with two equivalent HfN5O octahedra, a cornercorner with one HfN5O2 pentagonal bipyramid, edges with three HfN5O octahedra, and edges with two equivalent HfN4O3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.13 Å) and two longer (2.27 Å) Hf–N bond lengths. There are one shorter (2.08 Å) and one longer (2.14 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.08 Å) and two longer (2.29 Å) Hf–N bond lengths. There are two shorter (2.11 Å) and one longer (2.29 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and three O2- atoms to form distorted HfN4O3 pentagonal bipyramids that share a cornercorner with one HfN6 octahedra, edges with four HfN5O octahedra, and edges with two equivalent HfN4O3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Hf–N bond distances ranging from 2.10–2.37 Å. There are two shorter (2.16 Å) and one longer (2.24 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.09–2.41 Å. There are one shorter (2.24 Å) and one longer (2.46 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.05 Å) and two longer (2.19 Å) Hf–N bond lengths. There are two shorter (2.21 Å) and one longer (2.43 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with two equivalent HfN6 octahedra, a cornercorner with one HfN4O3 pentagonal bipyramid, and edges with three HfN6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Hf–N bond distances ranging from 2.13–2.29 Å. In the tenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with two equivalent HfN6 octahedra, edges with three HfN6 octahedra, and edges with two equivalent HfN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Hf–N bond distances ranging from 2.10–2.31 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 2.15–2.37 Å. The Hf–O bond length is 2.28 Å. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and two O2- atoms to form distorted HfN5O2 pentagonal bipyramids that share corners with two HfN4O2 octahedra, edges with two equivalent HfN6 octahedra, and edges with two equivalent HfN5O2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Hf–N bond distances ranging from 2.14–2.34 Å. There are one shorter (2.21 Å) and one longer (2.29 Å) Hf–O bond lengths. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent OHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with two equivalent OHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, an edgeedge with one NHf5 square pyramid, and edges with two equivalent OHf4 tetrahedra. In the third N3- site, N3- is bonded to five Hf4+ atoms to form NHf5 square pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, edges with two equivalent NHf5 square pyramids, an edgeedge with one NHf4 tetrahedra, and edges with two equivalent OHf4 tetrahedra. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the fifth N3- site, N3- is bonded to five Hf4+ atoms to form distorted NHf5 square pyramids that share corners with two equivalent OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, edges with four NHf5 square pyramids, an edgeedge with one NHf4 tetrahedra, and an edgeedge with one OHf4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf5 square pyramids, corners with three NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with two equivalent NHf4 trigonal pyramids, edges with three NHf5 square pyramids, and edges with two equivalent OHf4 tetrahedra. In the seventh N3- site, N3- is bonded to five Hf4+ atoms to form NHf5 square pyramids that share a cornercorner with one OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, edges with four NHf5 square pyramids, edges with two equivalent NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf5 square pyramid, corners with four NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, corners with three NHf4 trigonal pyramids, an edgeedge with one NHf5 square pyramid, and edges with two equivalent NHf4 tetrahedra. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf5 square pyramid, corners with four NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with two OHf4 tetrahedra, corners with three NHf4 trigonal pyramids, an edgeedge with one NHf5 square pyramid, and edges with two equivalent NHf4 tetrahedra. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent OHf5 square pyramids, corners with three NHf5 square pyramids, corners with two equivalent OHf4 tetrahedra, corners with three NHf4 tetrahedra, edges with two equivalent OHf4 tetrahedra, and edges with two equivalent NHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent OHf4 tetrahedra, corners with four NHf4 tetrahedra, corners with two equivalent NHf4 trigonal pyramids, edges with two equivalent OHf5 square pyramids, and edges with two equivalent NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Hf4+ atoms to form distorted OHf5 square pyramids that share corners with four NHf4 tetrahedra, corners with four OHf4 tetrahedra, corners with two NHf4 trigonal pyramids, edges with two equivalent OHf5 square pyramids, edges with two equivalent NHf4 tetrahedra, and edges with two OHf4 tetrahedra. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent OHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with four OHf4 tetrahedra, a cornercorner with one NHf4 trigonal pyramid, an edgeedge with one OHf5 square pyramid, and edges with two equivalent NHf4 tetrahedra. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent OHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with three OHf4 tetrahedra, a cornercorner with one NHf4 trigonal pyramid, an edgeedge with one OHf5 square pyramid, and edges with two equivalent NHf4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with three NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with three OHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, edges with two equivalent NHf5 square pyramids, and edges with two equivalent NHf4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the sixth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with three NHf5 square pyramids, corners with two NHf4 tetrahedra, corners with two equivalent OHf4 tetrahedra, corners with two equivalent NHf4 trigonal pyramids, corners with two equivalent OHf4 trigonal pyramids, and an edgeedge with one NHf5 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Co–O bond distances ranging from 2.10–2.23 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.10–2.24 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are three shorter (2.10 Å) and three longer (2.23 Å) Co–O bond lengths. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges wi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.13–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.11 Å) and two longer (2.20 Å) Li–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Co–O bond distances ranging from 1.92–2.18 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Co–O bond distances ranging from 1.94–2.19 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Co–O bond distances ranging from 2.03–2.09 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.11–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.27 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Co–O bond distances ranging from 2.10–2.22 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.09–2.23 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.09–2.23 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 1.99–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.10 Å) and two longer (2.20 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.91–2.15 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 2.01–2.13 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 2.01–2.13 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CuSi by Materials Project

Mg6CuSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with sixteen MgMg8Cu2Si2 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, faces with six equivalent SiMg10 cuboctahedra, and faces with twelve MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.04 Å. Both Mg–Cu bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with three equivalent SiMg10 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, a faceface with one SiMg10 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.13 Å. Both Mg–Cu bond lengths are 2.97 Å. There are one shorter (2.94 Å) and one longer (3.12 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with three equivalent SiMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one SiMg10 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are one shorter (3.00 Å) and one longer (3.06 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.97 Å. There are one shorter (2.94 Å) and one longer (3.12 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with sixteen MgMg8Cu2Si2 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, faces with six equivalent CuMg10 cuboctahedra, and faces with twelve MgMg8Cu2Si2 cuboctahedra. Both Mg–Si bond lengths are 3.01 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. Cu is bonded to ten Mg atoms to form distorted CuMg10 cuboctahedra that share corners with six equivalent CuMg10 cuboctahedra, corners with twelve MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with four equivalent SiMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with fourteen MgMg8Cu2Si2 cuboctahedra. Si is bonded to ten Mg atoms to form distorted SiMg10 cuboctahedra that share corners with six equivalent SiMg10 cuboctahedra, corners with twelve MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with four equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with fourteen MgMg8Cu2Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 1.96–2.41 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.15–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.97–2.12 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (1.94 Å) and two longer (2.18 Å) Co–O bond lengths. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (1.93 Å) and two longer (2.19 Å) Co–O bond lengths. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 2.01–2.04 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6AgBi12PbS22 by Materials Project

AgCu6PbBi12S22 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.95 Å) Ag–S bond lengths. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with five BiS6 octahedra, corners with four BiS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with three BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–90°. There are a spread of Cu–S bond distances ranging from 2.23–2.95 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, an edgeedge with one BiS5 square pyramid, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.40 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with six BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, an edgeedge with one BiS5 square pyramid, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.42 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–3.19 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with four BiS6 octahedra, corners with two equivalent BiS5 square pyramids, and corners with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Cu–S bond distances ranging from 2.35–2.38 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, and corners with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–81°. There are a spread of Cu–S bond distances ranging from 2.25–2.78 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 3.08–3.22 Å. There are twelve inequivalent Bi+2.92+ sites. In the first Bi+2.92+ site, Bi+2.92+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.24 Å. In the second Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent BiS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.62–3.01 Å. In the third Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent BiS6 octahedra, corners with four CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, edges with three BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are three shorter (2.68 Å) and two longer (3.09 Å) Bi–S bond lengths. In the fourth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–S bond distances ranging from 2.67–3.17 Å. In the fifth Bi+2.92+ site, Bi+2.92+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.41 Å. In the sixth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with eight BiS6 octahedra, and an edgeedge with one CuS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–S bond distances ranging from 2.64–3.08 Å. In the seventh Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–S bond distances ranging from 2.72–3.13 Å. In the eighth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with three CuS4 trigonal pyramids, edges with five BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–S bond distances ranging from 2.77–2.96 Å. In the ninth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with nine BiS6 octahedra, an edgeedge with one BiS5 square pyramid, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Bi–S bond distances ranging from 2.76–3.07 Å. In the tenth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three CuS4 trigonal pyramids, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–S bond distances ranging from 2.64–3.21 Å. In the eleventh Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with four equivalent CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.09 Å. In the twelfth Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with four equivalent CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.10 Å. There are twenty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+ and three Bi+2.92+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi+2.92+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Bi+2.92+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi+2.92+ atom. In the fifth S2- site, S2- is bonded to one Cu1+ and three Bi+2.92+ atoms to form distorted SCuBi3 tetrahedra that share corners with two equivalent SBi5 square pyramids, corners with two equivalent SCuBi3 tetrahedra, and edges with three equivalent SBi5 square pyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi+2.92+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Bi+2.92+ atoms. In the eighth S2- site, S2- is bonded to two Cu1+ and two equivalent Bi+2.92+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 trigonal pyramids. In the ninth S2- site, S2- is bonded to two equivalent Cu1+ and four Bi+2.92+ atoms to form distorted SCu2Bi4 octahedra that share a cornercorner with one SBi5Pb octahedra and edges with six SCu2Bi4 octahedra. The corner-sharing octahedral tilt angles are 6°. In the tenth S2- site, S2- is bonded to six Bi+2.92+ atoms to form SBi6 octahedra that share corners with two equivalent SCuBi5 octahedra and edges with seven SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 2°. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two equivalent Bi+2.92+ atoms. In the twelfth S2- site, S2- is bonded to five Bi+2.92+ atoms to form distorted SBi5 square pyramids that share corners with two equivalent SCuBi3 tetrahedra, edges with four equivalent SBi5 square pyramids, and edges with three equivalent SCuBi3 tetrahedra. In the thirteenth S2- site, S2- is bonded to one Cu1+ and five Bi+2.92+ atoms to form SCuBi5 octahedra that share corners with two equivalent SBi6 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, edges with seven SBi5Pb octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+, two equivalent Pb2+, and one Bi+2.92+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+, one Cu1+, and two equivalent Bi+2.92+ atoms. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and two equivalent Bi+2.92+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+ and five Bi+2.92+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.92+ atoms. In the nineteenth S2- site, S2- is bonded to one Pb2+ and five Bi+2.92+ atoms to form SBi5Pb octahedra that share a cornercorner with one SCu2Bi4 octahedra and edges with six SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 6°. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and four Bi+2.92+ atoms. In the twenty-first S2- site, S2- is bonded to two Cu1+ and two equivalent Bi+2.92+ atoms to form distorted SCu2Bi2 trigonal pyramids that share corners with two equivalent SCuBi5 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, an edgeedge with one SCuBi5 octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 14°. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi+2.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.13–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.09–2.28 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.24 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.26 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.11–2.24 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.10–2.24 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.11–2.25 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Co–O bond distances ranging from 2.11–2.24 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. Th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nd2Cd3Se10 by Materials Project

Ba4Nd2Cd3Se10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.78 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with two equivalent NdSe6 octahedra, corners with two equivalent BaSe7 pentagonal bipyramids, edges with three NdSe6 octahedra, edges with three equivalent BaSe7 pentagonal bipyramids, edges with four CdSe4 tetrahedra, and faces with two equivalent BaSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ba–Se bond distances ranging from 3.29–3.45 Å. In the third Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with two equivalent NdSe6 octahedra, corners with two equivalent BaSe7 pentagonal bipyramids, corners with five CdSe4 tetrahedra, corners with two equivalent CdSe4 trigonal pyramids, edges with three NdSe6 octahedra, edges with three equivalent BaSe7 pentagonal bipyramids, an edgeedge with one CdSe4 trigonal pyramid, and faces with two equivalent BaSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–Se bond distances ranging from 3.30–3.51 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.71 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with two equivalent BaSe7 pentagonal bipyramids, edges with two equivalent NdSe6 octahedra, edges with three BaSe7 pentagonal bipyramids, edges with two equivalent CdSe4 tetrahedra, and edges with two equivalent CdSe4 trigonal pyramids. There are a spread of Nd–Se bond distances ranging from 2.96–3.04 Å. In the second Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with two equivalent BaSe7 pentagonal bipyramids, corners with three equivalent CdSe4 tetrahedra, edges with two equivalent NdSe6 octahedra, and edges with three BaSe7 pentagonal bipyramids. There are three shorter (2.97 Å) and three longer (3.00 Å) Nd–Se bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent NdSe6 octahedra, corners with two equivalent BaSe7 pentagonal bipyramids, corners with three CdSe4 tetrahedra, and edges with two equivalent BaSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–73°. There are a spread of Cd–Se bond distances ranging from 2.61–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form distorted CdSe4 trigonal pyramids that share corners with two equivalent BaSe7 pentagonal bipyramids, corners with two equivalent CdSe4 trigonal pyramids, edges with two equivalent NdSe6 octahedra, and an edgeedge with one BaSe7 pentagonal bipyramid. There are a spread of Cd–Se bond distances ranging from 2.58–2.84 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent BaSe7 pentagonal bipyramids, corners with three CdSe4 tetrahedra, edges with two equivalent NdSe6 octahedra, and edges with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Cd–Se bond distances ranging from 2.67–2.78 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ba2+ and two equivalent Nd3+ atoms to form distorted SeBa3Nd2 trigonal bipyramids that share corners with six SeBa4Cd square pyramids, corners with two equivalent SeBa3Nd2 trigonal bipyramids, edges with two equivalent SeBa4NdCd octahedra, edges with two SeBa2NdCd2 square pyramids, and edges with three SeBa3Nd2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Nd3+ atoms to form distorted SeBa3Nd2 trigonal bipyramids that share corners with four equivalent SeBa4Cd2 octahedra, corners with two equivalent SeBa2NdCd2 square pyramids, corners with two equivalent SeBa3Nd2 trigonal bipyramids, edges with five SeBa4Cd2 octahedra, an edgeedge with one SeBa2NdCd2 square pyramid, and edges with three SeBa3Nd2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. In the third Se2- site, Se2- is bonded to two equivalent Ba2+, one Nd3+, and two equivalent Cd2+ atoms to form distorted SeBa2NdCd2 square pyramids that share corners with two equivalent SeBa4Cd2 octahedra, corners with three SeBa2NdCd2 square pyramids, corners with two equivalent SeBa3Nd2 trigonal bipyramids, edges with two equivalent SeBa3Nd2Cd octahedra, edges with three SeBa2NdCd2 square pyramids, and an edgeedge with one SeBa3Nd2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+, one Nd3+, and two equivalent Cd2+ atoms to form distorted SeBa2NdCd2 square pyramids that share corners with two equivalent SeBa4Cd2 octahedra, corners with three SeBa2NdCd2 square pyramids, corners with two equivalent SeBa3Nd2 trigonal bipyramids, edges with three SeBa4Cd2 octahedra, edges with two equivalent SeBa2NdCd2 square pyramids, and an edgeedge with one SeBa3Nd2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+, one Nd3+, and two equivalent Cd2+ atoms. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Cd2+ atom to form distorted SeBa4Cd square pyramids that share corners with two equivalent SeBa4NdCd octahedra, corners with four SeBa2NdCd2 square pyramids, corners with four equivalent SeBa3Nd2 trigonal bipyramids, an edgeedge with one SeBa4NdCd octahedra, edges with three SeBa2NdCd2 square pyramids, and an edgeedge with one SeBa3Nd2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. In the seventh Se2- site, Se2- is bonded to four Ba2+ and two Cd2+ atoms to form distorted SeBa4Cd2 octahedra that share corners with six SeBa4NdCd octahedra, corners with four SeBa2NdCd2 square pyramids, corners with four equivalent SeBa3Nd2 trigonal bipyramids, edges with two equivalent SeBa4Cd2 octahedra, an edgeedge with one SeBa2NdCd2 square pyramid, an edgeedge with one SeBa3Nd2 trigonal bipyramid, and faces with two SeBa4NdCd octahedra. The corner-sharing octahedra tilt angles range from 41–58°. In the eighth Se2- site, Se2- is bonded to four Ba2+, one Nd3+, and one Cd2+ atom to form SeBa4NdCd octahedra that share corners with four SeBa4Cd2 octahedra, corners with two equivalent SeBa4Cd square pyramids, edges with three SeBa4NdCd octahedra, an edgeedge with one SeBa4Cd square pyramid, edges with four SeBa3Nd2 trigonal bipyramids, and a faceface with one SeBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Cd2+ atom. In the tenth Se2- site, Se2- is bonded to three Ba2+, two equivalent Nd3+, and one Cd2+ atom to form distorted SeBa3Nd2Cd octahedra that share corners with six SeBa4Cd2 octahedra, edges with three SeBa4NdCd octahedra, edges with four SeBa2NdCd2 square pyramids, edges with two equivalent SeBa3Nd2 trigonal bipyramids, and a faceface with one SeBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 22–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Cd4In2S13 by Materials Project

La4Cd4In2S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.96–3.19 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.05 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.20 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.42 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cd–S bond distances ranging from 2.62–3.03 Å. In the second Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cd–S bond distances ranging from 2.65–2.84 Å. In the third Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cd–S bond distances ranging from 2.65–2.83 Å. In the fourth Cd2+ site, Cd2+ is bonded to six S2- atoms to form distorted CdS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cd–S bond distances ranging from 2.60–3.13 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four CdS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–78°. There are a spread of In–S bond distances ranging from 2.49–2.53 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent CdS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six CdS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.57 Å) and four longer (2.74 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent CdS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six CdS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.57 Å) and four longer (2.74 Å) In–S bond lengths. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent La3+, two equivalent Cd2+, and one In3+ atom to form distorted SLa2Cd2In square pyramids that share corners with three SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with six SLa4In trigonal bipyramids, edges with four equivalent SLaCd3In2 octahedra, edges with three SLa2Cd2In square pyramids, and edges with two SLa4In trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent La3+, two equivalent Cd2+, and one In3+ atom to form distorted SLa2Cd2In trigonal bipyramids that share corners with four SLa2Cd3 square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with five SLa2Cd2In trigonal bipyramids, edges with four equivalent SLaCd3In2 octahedra, edges with two SLa2Cd3 square pyramids, and edges with three SLa2Cd2In trigonal bipyramids. In the third S2- site, S2- is bonded to one La3+, three Cd2+, and two equivalent In3+ atoms to form SLaCd3In2 octahedra that share corners with two equivalent SLaCd3In2 octahedra, a cornercorner with one SCd2In2 tetrahedra, corners with five SLa4In trigonal bipyramids, edges with three equivalent SLaCd3In2 octahedra, edges with six SLa2Cd2In square pyramids, and edges with three SLa3Cd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to three La3+ and two equivalent Cd2+ atoms to form distorted SLa3Cd2 trigonal bipyramids that share corners with three SLaCd3In2 octahedra, corners with two equivalent SLa2Cd3 square pyramids, corners with eight SLa4In trigonal bipyramids, an edgeedge with one SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with six SLa4Cd trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–51°. In the fifth S2- site, S2- is bonded to three La3+ and two equivalent Cd2+ atoms to form distorted SLa3Cd2 trigonal bipyramids that share corners with three SLaCd3In2 octahedra, corners with two equivalent SLa2Cd2In square pyramids, corners with eight SLa3Cd2 trigonal bipyramids, an edgeedge with one SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with six SLa4In trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–42°. In the sixth S2- site, S2- is bonded to two equivalent La3+ and three Cd2+ atoms to form SLa2Cd3 square pyramids that share corners with two equivalent SCd2In2 tetrahedra, corners with nine SLa4Cd trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with five SLa2Cd2In trigonal bipyramids. In the seventh S2- site, S2- is bonded to one La3+, three Cd2+, and two equivalent In3+ atoms to form distorted SLaCd3In2 octahedra that share corners with two equivalent SLaCd3In2 octahedra, corners with two equivalent SLa2Cd3 square pyramids, a cornercorner with one SCd2In2 tetrahedra, corners with three SLa3Cd2 trigonal bipyramids, edges with three equivalent SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with seven SLa2Cd2In trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In trigonal bipyramids that share corners with two equivalent SLaCd3In2 octahedra, corners with two equivalent SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with eight SLa4Cd trigonal bipyramids, an edgeedge with one SLa2Cd2In square pyramid, edges with six SLa4In trigonal bipyramids, and a faceface with one SLa4In trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. In the ninth S2- site, S2- is bonded to two Cd2+ and two equivalent In3+ atoms to form SCd2In2 tetrahedra that share corners with two SLaCd3In2 octahedra, corners with six SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, and corners with six SLa4In trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth S2- site, S2- is bonded to four La3+ and one Cd2+ atom to form distorted SLa4Cd trigonal bipyramids that share corners with three SLa2Cd3 square pyramids, corners with six SLa4In trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, an edgeedge with one SLa2Cd3 square pyramid, and edges with nine SLa4In trigonal bipyramids. In the eleventh S2- site, S2- is bonded to two equivalent La3+ and three Cd2+ atoms to form SLa2Cd3 square pyramids that share corners with two equivalent SLaCd3In2 octahedra, corners with two equivalent SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with five SLa4Cd trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, edges with three SLa2Cd2In square pyramids, and edges with four SLa4Cd trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the twelfth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In trigonal bipyramids that share corners with two equivalent SLa2Cd3 square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with ten SLa4In trigonal bipyramids, an edgeedge with one SLa2Cd3 square pyramid, edges with six SLa4Cd trigonal bipyramids, and a faceface with one SLa4In trigonal bipyramid. In the thirteenth S2- site, S2- is bonded to four La3+ and one Cd2+ atom to form distorted SLa4Cd trigonal bipyramids that share corners with five SLa2Cd2In square pyramids, corners with four SLa4In trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, edges with two SLa2Cd2In square pyramids, and edges with eight SLa4In trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.12–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.11–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Co–O bond distances ranging from 2.09–2.24 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Co–O bond distances ranging from 2.10–2.23 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equiv

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Cd7S10 by Materials Project

Na6Cd7S10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six CdS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, a cornercorner with one CdS4 trigonal pyramid, edges with four NaS6 octahedra, edges with four CdS4 tetrahedra, and edges with two equivalent NaS5 trigonal bipyramids. There are a spread of Na–S bond distances ranging from 2.89–3.26 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four CdS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, a cornercorner with one CdS4 trigonal pyramid, edges with four NaS6 octahedra, edges with two equivalent NaS5 square pyramids, and edges with six CdS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.80–3.16 Å. In the third Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with five CdS4 tetrahedra, corners with three NaS5 trigonal bipyramids, edges with two equivalent NaS6 octahedra, edges with two equivalent CdS4 tetrahedra, edges with three NaS5 trigonal bipyramids, and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Na–S bond distances ranging from 2.75–3.05 Å. In the fourth Na1+ site, Na1+ is bonded to five S2- atoms to form NaS5 square pyramids that share corners with five CdS4 tetrahedra, corners with three NaS5 trigonal bipyramids, edges with two equivalent NaS6 octahedra, edges with two equivalent NaS5 square pyramids, edges with three CdS4 tetrahedra, an edgeedge with one NaS5 trigonal bipyramid, and edges with two equivalent CdS4 trigonal pyramids. There are a spread of Na–S bond distances ranging from 2.78–2.91 Å. In the fifth Na1+ site, Na1+ is bonded to five S2- atoms to form NaS5 trigonal bipyramids that share corners with two equivalent NaS6 octahedra, a cornercorner with one NaS5 square pyramid, corners with three CdS4 tetrahedra, corners with four NaS5 trigonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, edges with three CdS4 tetrahedra, edges with two NaS5 trigonal bipyramids, and edges with two equivalent CdS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–S bond distances ranging from 2.81–3.26 Å. In the sixth Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with two equivalent NaS6 octahedra, corners with two equivalent NaS5 square pyramids, corners with three CdS4 tetrahedra, corners with three NaS5 trigonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, an edgeedge with one NaS5 square pyramid, edges with three CdS4 tetrahedra, an edgeedge with one NaS5 trigonal bipyramid, and edges with two equivalent CdS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–S bond distances ranging from 2.73–3.34 Å. There are seven inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent NaS5 square pyramids, corners with four CdS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, corners with two CdS4 trigonal pyramids, an edgeedge with one NaS6 octahedra, an edgeedge with one CdS4 tetrahedra, and edges with four NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Cd–S bond distances ranging from 2.59–2.62 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with four CdS4 tetrahedra, corners with four NaS5 trigonal bipyramids, corners with two CdS4 trigonal pyramids, an edgeedge with one NaS6 octahedra, edges with two equivalent NaS5 square pyramids, an edgeedge with one CdS4 tetrahedra, and edges with two equivalent NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of Cd–S bond distances ranging from 2.57–2.64 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent NaS6 octahedra, a cornercorner with one NaS5 square pyramid, corners with four CdS4 tetrahedra, a cornercorner with one NaS5 trigonal bipyramid, corners with two equivalent CdS4 trigonal pyramids, edges with three NaS6 octahedra, and an edgeedge with one NaS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cd–S bond distances ranging from 2.53–2.65 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with six CdS4 tetrahedra, corners with two NaS5 trigonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, edges with three NaS6 octahedra, and an edgeedge with one NaS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are three shorter (2.59 Å) and one longer (2.61 Å) Cd–S bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent NaS5 square pyramids, corners with four CdS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, corners with three CdS4 trigonal pyramids, edges with two equivalent NaS6 octahedra, and an edgeedge with one NaS5 square pyramid. The corner-sharing octahedra tilt angles range from 16–56°. There are a spread of Cd–S bond distances ranging from 2.48–2.67 Å. In the sixth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 trigonal pyramids that share a cornercorner with one NaS6 octahedra, corners with five CdS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, and edges with four NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Cd–S bond distances ranging from 2.48–2.88 Å. In the seventh Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 trigonal pyramids that share a cornercorner with one NaS6 octahedra, corners with six CdS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, corners with two equivalent CdS4 trigonal pyramids, edges with two equivalent NaS5 square pyramids, and edges with two equivalent NaS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are three shorter (2.53 Å) and one longer (3.02 Å) Cd–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and three Cd2+ atoms to form distorted SNa4Cd3 pentagonal bipyramids that share corners with four SNa2Cd3 trigonal bipyramids, edges with two equivalent SNa4Cd3 pentagonal bipyramids, edges with two equivalent SNa2Cd3 trigonal bipyramids, and a faceface with one SNa3Cd2 trigonal bipyramid. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cd2+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cd2+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+ and three Cd2+ atoms. In the fifth S2- site, S2- is bonded to three Na1+ and two Cd2+ atoms to form distorted SNa3Cd2 trigonal bipyramids that share corners with four SNa3Cd3 octahedra, corners with two equivalent SNa4Cd3 pentagonal bipyramids, corners with two equivalent SNa3Cd2 square pyramids, corners with four SNa2Cd3 trigonal bipyramids, and a faceface with one SNa4Cd3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–64°. In the sixth S2- site, S2- is bonded to three Na1+ and three Cd2+ atoms to form SNa3Cd3 octahedra that share a cornercorner with one SNa3Cd2 square pyramid, corners with four SNa2Cd3 trigonal bipyramids, and edges with four SNa3Cd3 octahedra. In the seventh S2- site, S2- is bonded to three Na1+ and two equivalent Cd2+ atoms to form SNa3Cd2 square pyramids that share a cornercorner with one SNa3Cd3 octahedra, corners with four SNa2Cd3 trigonal bipyramids, edges with two equivalent SNa3Cd3 octahedra, and edges with two equivalent SNa3Cd2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the eighth S2- site, S2- is bonded to three Na1+ and three Cd2+ atoms to form distorted SNa3Cd3 octahedra that share corners with four SNa2Cd3 trigonal bipyramids, edges with four SNa3Cd3 octahedra, and edges with two equivalent SNa3Cd2 square pyramids. In the ninth S2- site, S2- is bonded to two Na1+ and three Cd2+ atoms to form SNa2Cd3 trigonal bipyramids that share corners with two equivalent SNa3Cd3 octahedra, corners with two equivalent SNa4Cd3 pentagonal bipyramids, corners with two equivalent SNa3Cd2 square pyramids, corners with two equivalent SNa2Cd3 trigonal bipyramids, and an edgeedge with one SNa2Cd3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. In the tenth S2- site, S2- is bonded to two Na1+ and three Cd2+ atoms to form SNa2Cd3 trigonal bipyramids that share corners with two equivalent SNa3Cd3 octahedra, corners with four SNa2Cd3 trigonal bipyramids, edges with two equivalent SNa4Cd3 pentagonal bipyramids, and an edgeedge with one SNa2Cd3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19(Mn3As4)3 by Materials Project

Li19(Mn3As4)3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded to one Mn and four As atoms to form distorted LiMnAs4 tetrahedra that share corners with two equivalent AsLi8Mn4 cuboctahedra, corners with four equivalent LiMnAs4 tetrahedra, and edges with four equivalent LiMnAs4 tetrahedra. The Li–Mn bond length is 3.02 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Li–As bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.69 Å. There are two shorter (2.57 Å) and two longer (2.78 Å) Li–As bond lengths. In the third Li site, Li is bonded to one Mn and four As atoms to form a mixture of distorted corner and edge-sharing LiMnAs4 tetrahedra. The Li–Mn bond length is 3.01 Å. All Li–As bond lengths are 2.68 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.65 Å. There are two shorter (2.44 Å) and two longer (2.90 Å) Li–As bond lengths. In the fifth Li site, Li is bonded to two equivalent Li, one Mn, and four As atoms to form distorted LiLi2MnAs4 tetrahedra that share corners with six AsLi12 cuboctahedra, corners with six LiLi2MnAs4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with ten LiLi2MnAs4 tetrahedra, and faces with five LiLi2As4 tetrahedra. Both Li–Li bond lengths are 2.70 Å. The Li–Mn bond length is 2.92 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Li–As bond lengths. In the sixth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.72 Å. There are two shorter (2.61 Å) and two longer (2.72 Å) Li–As bond lengths. In the seventh Li site, Li is bonded to two equivalent Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with six LiLi2MnAs4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with six LiLi2As4 tetrahedra, and faces with five LiLi2MnAs4 tetrahedra. Both Li–Li bond lengths are 2.66 Å. There are two shorter (2.57 Å) and two longer (2.72 Å) Li–As bond lengths. In the eighth Li site, Li is bonded to two equivalent Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with six LiLi2As4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with six LiLi2MnAs4 tetrahedra, and faces with five LiLi2As4 tetrahedra. Both Li–Li bond lengths are 2.66 Å. There are two shorter (2.57 Å) and two longer (2.72 Å) Li–As bond lengths. In the ninth Li site, Li is bonded to two equivalent Li, four equivalent Mn, and four As atoms to form distorted LiLi2Mn4As4 tetrahedra that share corners with six LiLi2Mn4As4 tetrahedra, edges with four equivalent AsLi10Mn2 cuboctahedra, edges with five LiLi2MnAs4 tetrahedra, faces with two equivalent AsLi10Mn2 cuboctahedra, and faces with four equivalent LiLi2Mn4As4 tetrahedra. Both Li–Li bond lengths are 2.69 Å. All Li–Mn bond lengths are 2.99 Å. There are two shorter (2.51 Å) and two longer (2.69 Å) Li–As bond lengths. In the tenth Li site, Li is bonded to one Mn and four As atoms to form distorted LiMnAs4 tetrahedra that share corners with two equivalent AsLi8Mn4 cuboctahedra, corners with four equivalent LiMnAs4 tetrahedra, and edges with four equivalent LiMnAs4 tetrahedra. The Li–Mn bond length is 3.02 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Li–As bond lengths. In the eleventh Li site, Li is bonded to two equivalent Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with eight LiLi2As4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with seven LiLi2As4 tetrahedra, and faces with five LiLi2MnAs4 tetrahedra. Both Li–Li bond lengths are 2.73 Å. There are two shorter (2.59 Å) and two longer (2.67 Å) Li–As bond lengths. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.72 Å. There are two shorter (2.61 Å) and two longer (2.72 Å) Li–As bond lengths. In the thirteenth Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.71 Å. There are a spread of Li–As bond distances ranging from 2.99–3.13 Å. In the fourteenth Li site, Li is bonded in a 9-coordinate geometry to four equivalent Li, four equivalent Mn, and five As atoms. All Li–Mn bond lengths are 2.80 Å. There are one shorter (2.81 Å) and four longer (3.02 Å) Li–As bond lengths. In the fifteenth Li site, Li is bonded in a 12-coordinate geometry to eight Li and five As atoms. There are four shorter (2.99 Å) and one longer (3.08 Å) Li–As bond lengths. In the sixteenth Li site, Li is bonded in a 2-coordinate geometry to six Li, two equivalent Mn, and five As atoms. Both Li–Mn bond lengths are 2.68 Å. There are four shorter (2.99 Å) and one longer (3.01 Å) Li–As bond lengths. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.53 Å) and two longer (2.54 Å) Mn–As bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to three Li and four As atoms. There are two shorter (2.53 Å) and two longer (2.62 Å) Mn–As bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Mn–As bond lengths. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three Li and four As atoms. There are two shorter (2.52 Å) and two longer (2.56 Å) Mn–As bond lengths. In the fifth Mn site, Mn is bonded in a 11-coordinate geometry to seven Li and four As atoms. There are two shorter (2.52 Å) and two longer (2.68 Å) Mn–As bond lengths. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.53 Å) and two longer (2.54 Å) Mn–As bond lengths. There are twelve inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to four Li and four Mn atoms. In the second As site, As is bonded to eight Li and four equivalent Mn atoms to form distorted AsLi8Mn4 cuboctahedra that share corners with four equivalent AsLi8Mn4 cuboctahedra, corners with four LiMnAs4 tetrahedra, and faces with four equivalent AsLi8Mn4 cuboctahedra. 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 12-coordinate geometry to eight Li and four equivalent Mn atoms. In the fifth As site, As is bonded to twelve Li atoms to form distorted AsLi12 cuboctahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with sixteen LiLi2MnAs4 tetrahedra, edges with eight LiLi2MnAs4 tetrahedra, and faces with four equivalent AsLi12 cuboctahedra. In the sixth As site, As is bonded to ten Li and two equivalent Mn atoms to form distorted AsLi10Mn2 cuboctahedra that share corners with four equivalent AsLi10Mn2 cuboctahedra, corners with two equivalent LiLi2MnAs4 tetrahedra, edges with four equivalent LiLi2Mn4As4 tetrahedra, faces with four equivalent AsLi10Mn2 cuboctahedra, and faces with two equivalent LiLi2Mn4As4 tetrahedra. In the seventh As site, As is bonded in a body-centered cubic geometry to five Li and four equivalent Mn atoms. In the eighth As site, As is bonded in a body-centered cubic geometry to five 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 8-coordinate geometry to ten Li atoms. In the eleventh As site, As is bonded in a distorted body-centered cubic geometry to seven Li and two equivalent Mn atoms. In the twelfth As site, As is bonded in a body-centered cubic geometry to four Li and four Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrF4 by Materials Project

Li2CrF4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share a cornercorner with one LiF6 octahedra, corners with two CrF6 octahedra, corners with two equivalent LiF5 square pyramids, an edgeedge with one LiF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–71°. There are a spread of Li–F bond distances ranging from 1.84–2.07 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two CrF6 octahedra, corners with three LiF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, edges with two equivalent LiF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 0–74°. There are a spread of Li–F bond distances ranging from 1.91–2.32 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, a cornercorner with one LiF5 square pyramid, edges with three CrF6 octahedra, and edges with five LiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–F bond distances ranging from 1.92–2.55 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, edges with three CrF6 octahedra, and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Li–F bond distances ranging from 1.95–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four LiF6 octahedra, edges with three CrF6 octahedra, and edges with five LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–F bond distances ranging from 2.05–2.67 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, edges with three CrF6 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–F bond distances ranging from 2.04–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four LiF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, edges with five LiF6 octahedra, and edges with five CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Li–F bond distances ranging from 2.04–2.65 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, edges with three LiF6 octahedra, edges with three CrF6 octahedra, an edgeedge with one LiF5 square pyramid, and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Li–F bond distances ranging from 1.94–2.15 Å. There are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six F1- atoms to form distorted CrF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, an edgeedge with one CrF6 octahedra, edges with three LiF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Cr–F bond distances ranging from 2.01–2.40 Å. In the second Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four LiF6 octahedra, a cornercorner with one LiF5 square pyramid, an edgeedge with one CrF6 octahedra, edges with five LiF6 octahedra, and edges with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Cr–F bond distances ranging from 2.04–2.45 Å. In the third Cr2+ site, Cr2+ is bonded to six F1- atoms to form distorted CrF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, a cornercorner with one LiF5 square pyramid, an edgeedge with one CrF6 octahedra, and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Cr–F bond distances ranging from 1.98–2.47 Å. In the fourth Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CrF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, an edgeedge with one CrF6 octahedra, and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Cr–F bond distances ranging from 1.98–2.41 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cr2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the third F1- site, F1- is bonded in a see-saw-like geometry to two Li1+ and two equivalent Cr2+ atoms. In the fourth F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form distorted FLi4Cr trigonal bipyramids that share corners with two equivalent FLi4Cr2 octahedra, a cornercorner with one FLi4Cr square pyramid, corners with two equivalent FLi4Cr trigonal bipyramids, a cornercorner with one FLi2Cr2 trigonal pyramid, and edges with four FLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the fifth F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form distorted FLi4Cr square pyramids that share corners with three FLi4Cr square pyramids, an edgeedge with one FLi5Cr octahedra, and edges with four FLi4Cr square pyramids. In the sixth F1- site, F1- is bonded to three Li1+ and two equivalent Cr2+ atoms to form distorted FLi3Cr2 square pyramids that share corners with five FLi4Cr square pyramids, edges with three FLi4Cr2 octahedra, edges with two equivalent FLi4Cr square pyramids, and edges with two equivalent FLi4Cr trigonal bipyramids. In the seventh F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form distorted FLi4Cr square pyramids that share corners with two equivalent FLi4Cr square pyramids, a cornercorner with one FLi4Cr trigonal bipyramid, a cornercorner with one FLi2Cr2 trigonal pyramid, edges with three FLi4Cr2 octahedra, and edges with five FLi4Cr square pyramids. In the eighth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cr2+ atoms. In the ninth F1- site, F1- is bonded to four Li1+ and two Cr2+ atoms to form distorted FLi4Cr2 octahedra that share corners with two equivalent FLi4Cr2 octahedra, corners with two equivalent FLi4Cr square pyramids, corners with two equivalent FLi4Cr trigonal bipyramids, edges with two equivalent FLi5Cr octahedra, edges with five FLi3Cr2 square pyramids, and an edgeedge with one FLi2Cr2 trigonal pyramid. The corner-sharing octahedral tilt angles are 6°. In the tenth F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form distorted FLi4Cr square pyramids that share corners with two equivalent FLi4Cr2 octahedra, corners with two equivalent FLi4Cr square pyramids, a cornercorner with one FLi2Cr2 trigonal pyramid, edges with two equivalent FLi5Cr octahedra, and edges with three FLi4Cr square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. In the eleventh F1- site, F1- is bonded in a distorted square co-planar geometry to two Li1+ and two equivalent Cr2+ atoms. In the twelfth F1- site, F1- is bonded to five Li1+ and one Cr2+ atom to form FLi5Cr octahedra that share corners with two equivalent FLi5Cr octahedra, edges with two equivalent FLi4Cr2 octahedra, edges with seven FLi4Cr square pyramids, and edges with two equivalent FLi2Cr2 trigonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the thirteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Cr2+ atom. In the fourteenth F1- site, F1- is bonded to two Li1+ and two equivalent Cr2+ atoms to form FLi2Cr2 trigonal pyramids that share corners with two FLi4Cr square pyramids, a cornercorner with one FLi4Cr trigonal bipyramid, corners with two equivalent FLi2Cr2 trigonal pyramids, edges with three FLi4Cr2 octahedra, and edges with two equivalent FLi4Cr square pyramids. In the fifteenth F1- site, F1- is bonded to four Li1+ and one Cr2+ atom to form FLi4Cr square pyramids that share corners with four FLi3Cr2 square pyramids, edges with three FLi5Cr octahedra, edges with two equivalent FLi4Cr trigonal bipyramids, and edges with two equivalent FLi2Cr2 trigonal pyramids. In the sixteenth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cr2+ atoms.

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