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DOE OSTI2020

Materials Data on Li3Mn2Fe(BO3)3 by Materials Project

Li3Mn2Fe(BO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There is one shorter (1.98 Å) and three longer (2.00 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There is one shorter (1.98 Å) and three longer (2.00 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There is one shorter (1.98 Å) and three longer (2.01 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with nine OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3V2Cu3O16 by Materials Project

Li4Ti3V2Cu3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four TiO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four CuO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one VO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.84–2.32 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.73–2.16 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of V–O bond distances ranging from 1.73–2.39 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cu–O bond distances ranging from 1.92–2.19 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one VO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cu–O bond distances ranging from 1.92–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, two equivalent Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V5+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr2Co(CuO4)3 by Materials Project

Ba2Sr2Co(CuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.90 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.89 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.88 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.89–1.98 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.97–2.06 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.97–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two equivalent Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the sixth O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two equivalent Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with four OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the thirteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the fourteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–61°. In the fifteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2Ni3Sn3O16 by Materials Project

Li4Mn2Ni3Sn3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four SnO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–O bond distances ranging from 1.80–2.17 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.79–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four NiO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ni–O bond distances ranging from 1.98–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ni–O bond distances ranging from 1.94–2.12 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–O bond distances ranging from 2.04–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, one Ni2+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni2+, and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Ni2+, and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sn4+ atom to form distorted corner-sharing OLiNi2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, one Ni2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, and two equivalent Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, and two equivalent Ni2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, one Ni2+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sn4+ atom to form distorted corner-sharing OLiNi2Sn trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn5+, one Ni2+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6SnGe by Materials Project

Cu6SnGe crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent GeCu12 cuboctahedra, edges with four equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Sn2Ge2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.94 Å. Both Cu–Sn bond lengths are 2.71 Å. There are one shorter (2.63 Å) and one longer (2.69 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with four equivalent SnCu12 cuboctahedra, corners with fourteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent SnCu12 cuboctahedra, edges with four equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Sn2Ge2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.94 Å. There are one shorter (2.72 Å) and one longer (2.77 Å) Cu–Sn bond lengths. Both Cu–Ge bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form CuCu8Sn2Ge2 cuboctahedra that share corners with eight equivalent SnCu12 cuboctahedra, corners with ten CuCu8Sn2Ge2 cuboctahedra, edges with eighteen CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Both Cu–Sn bond lengths are 2.77 Å. Both Cu–Ge bond lengths are 2.63 Å. In the fourth Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with eight equivalent GeCu12 cuboctahedra, corners with ten CuCu8Sn2Ge2 cuboctahedra, edges with eighteen CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Both Cu–Sn bond lengths are 2.73 Å. Both Cu–Ge bond lengths are 2.77 Å. Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent SnCu12 cuboctahedra, edges with four equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Ge is bonded to twelve Cu atoms to form GeCu12 cuboctahedra that share corners with two equivalent GeCu12 cuboctahedra, corners with sixteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent GeCu12 cuboctahedra, edges with four equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6ZnFe by Materials Project

Mg6FeZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Zn atoms to form distorted MgMg8Zn2Fe2 cuboctahedra that share corners with four equivalent FeMg10Zn2 cuboctahedra, corners with four equivalent ZnMg10Fe2 cuboctahedra, corners with ten equivalent MgMg8Zn2Fe2 cuboctahedra, edges with two equivalent FeMg10Zn2 cuboctahedra, edges with two equivalent ZnMg10Fe2 cuboctahedra, edges with ten MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent FeMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Zn2Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.09 Å. There are one shorter (3.03 Å) and one longer (3.07 Å) Mg–Fe bond lengths. Both Mg–Zn bond lengths are 3.05 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Zn atoms to form distorted MgMg8Zn2Fe2 cuboctahedra that share corners with fourteen MgMg8Zn2Fe2 cuboctahedra, edges with four equivalent FeMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Fe2 cuboctahedra, edges with eight MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent FeMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Zn2Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.20 Å. Both Mg–Fe bond lengths are 2.93 Å. Both Mg–Zn bond lengths are 2.97 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with fourteen MgMg8Zn2Fe2 cuboctahedra, edges with four equivalent ZnMg10Fe2 cuboctahedra, edges with twelve MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, faces with six equivalent FeMg10Zn2 cuboctahedra, and faces with ten MgMg8Zn2Fe2 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. Both Mg–Zn bond lengths are 2.93 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to ten Mg and two equivalent Fe atoms. Both Mg–Fe bond lengths are 2.90 Å. Fe is bonded to ten Mg and two equivalent Zn atoms to form FeMg10Zn2 cuboctahedra that share corners with four equivalent ZnMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Zn2 cuboctahedra, corners with eight equivalent MgMg8Zn2Fe2 cuboctahedra, edges with two equivalent ZnMg10Fe2 cuboctahedra, edges with twelve MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent FeMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Zn2Fe2 cuboctahedra. Both Fe–Zn bond lengths are 3.07 Å. Zn is bonded to ten Mg and two equivalent Fe atoms to form ZnMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Zn2 cuboctahedra, corners with six equivalent ZnMg10Fe2 cuboctahedra, corners with eight equivalent MgMg8Zn2Fe2 cuboctahedra, edges with two equivalent FeMg10Zn2 cuboctahedra, edges with sixteen MgMg8Zn2Fe2 cuboctahedra, faces with two equivalent FeMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10Fe2 cuboctahedra, and faces with ten MgMg8Zn2Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.26 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 MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.00–2.25 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 two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.08–2.20 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 two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fifth 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 two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 1.98–2.30 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 two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.26 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, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. In the eighth 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, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.94–2.13 Å. In the second Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Co–O bond distances ranging from 1.98–2.11 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.93–2.18 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.79–2.00 Å. In the fifth Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.98–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni11(GeSe2)2 by Materials Project

Ni11(GeSe2)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ni11(GeSe2)2 sheet oriented in the (0, 0, 1) direction. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to eight Ni, two equivalent Ge, and two equivalent Se atoms. There are a spread of Ni–Ni bond distances ranging from 2.52–2.65 Å. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Se bond lengths are 2.43 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.53 Å. Both Ni–Ge bond lengths are 2.53 Å. Both Ni–Se bond lengths are 2.34 Å. In the third Ni site, Ni is bonded in a distorted water-like geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.53 Å. Both Ni–Ge bond lengths are 2.54 Å. Both Ni–Se bond lengths are 2.34 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Ge bond lengths are 2.53 Å. Both Ni–Se bond lengths are 2.34 Å. In the fifth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with four equivalent NiNi4Se5 square pyramids, faces with four equivalent NiNi8Ge4 cuboctahedra, and faces with four equivalent GeNi12 cuboctahedra. All Ni–Ge bond lengths are 2.56 Å. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent NiNi8Ge4 cuboctahedra, and faces with four equivalent GeNi12 cuboctahedra. All Ni–Ge bond lengths are 2.56 Å. In the seventh Ni site, Ni is bonded to four equivalent Ni and five Se atoms to form distorted NiNi4Se5 square pyramids that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Se5 square pyramids, edges with four equivalent NiNi8Ge4 cuboctahedra, a faceface with one GeNi12 cuboctahedra, and faces with four equivalent NiNi4Se5 square pyramids. There are one shorter (2.29 Å) and four longer (2.58 Å) Ni–Se bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, faces with four equivalent NiNi8Ge4 cuboctahedra, and faces with four equivalent GeNi12 cuboctahedra. In the second Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Se5 square pyramids, faces with four equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and a faceface with one NiNi4Se5 square pyramid. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ni atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg6Nb by Materials Project

NaMg6Nb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with four equivalent NbMg12 cuboctahedra, and faces with twelve MgNa2Mg8Nb2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.14–3.32 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. There are four shorter (3.16 Å) and four longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.14 Å. In the second Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.36 Å. Both Mg–Nb bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. Both Mg–Nb bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. Both Mg–Nb bond lengths are 3.07 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with twelve MgNa2Mg8Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaErS3 by Materials Project

ErLaS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Er–S bond distances ranging from 2.62–2.79 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Er–S bond distances ranging from 2.64–2.81 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.71–3.00 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.97 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.52 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 2.87–3.35 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 2.91–3.01 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 2.92–3.18 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent La3+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with six SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa2Er2 trigonal pyramids, edges with four SLa4Er square pyramids, edges with four equivalent SLa3Er2 trigonal bipyramids, and an edgeedge with one SLa2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two La3+ atoms to form distorted SLa2Er2 trigonal pyramids that share corners with two equivalent SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with six SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two equivalent SLa4Er square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and three La3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one La3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with four equivalent SLa4Er square pyramids, corners with two equivalent SLa4Er trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with five SLa2Er3 trigonal bipyramids, and a faceface with one SLa4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er square pyramids that share corners with two equivalent SLa2Er3 square pyramids, a cornercorner with one SLa2Er2 tetrahedra, corners with six SLa3Er2 trigonal bipyramids, edges with three SLa4Er square pyramids, edges with five SLa3Er2 trigonal bipyramids, and edges with two equivalent SLa2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent La3+ atoms to form distorted SLa2Er2 tetrahedra that share corners with six SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with four SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, an edgeedge with one SLa4Er square pyramid, and an edgeedge with one SLa4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one La3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er trigonal bipyramids that share corners with four SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa4Er trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two SLa4Er square pyramids, an edgeedge with one SLa2Er2 tetrahedra, edges with two equivalent SLa4Er trigonal bipyramids, and a faceface with one SLa4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er trigonal bipyramids that share corners with four SLa4Er square pyramids, corners with four SLa2Er3 trigonal bipyramids, edges with two SLa4Er square pyramids, edges with three SLa2Er3 trigonal bipyramids, edges with two equivalent SLa2Er2 trigonal pyramids, and a faceface with one SLa4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er square pyramids that share corners with two equivalent SLa2Er2 tetrahedra, corners with eight SLa2Er3 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two equivalent SLa4Er square pyramids, an edgeedge with one SLa2Er2 tetrahedra, edges with two SLa4Er trigonal bipyramids, and a faceface with one SLa2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 square pyramids that share corners with two equivalent SLa4Er square pyramids, corners with three equivalent SLa2Er2 tetrahedra, corners with four equivalent SLa3Er2 trigonal bipyramids, edges with five SLa4Er square pyramids, and an edgeedge with one SLa3Er2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaTaAl3O12 by Materials Project

Sr3LaTaAl3O12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.93 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.86 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.86 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent TaO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.89 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.96 Å) and two longer (1.99 Å) Ta–O bond length. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is two shorter (1.91 Å) and four longer (1.96 Å) Al–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Al atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Ta atoms. In the third O site, O is bonded to three Sr, one La, and two equivalent Al atoms to form distorted OSr3LaAl2 octahedra that share corners with two equivalent OSr3LaAl2 octahedra and faces with eight OSr4Al2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one La, and two equivalent Al atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the sixth O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with six OSr2La2Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the eighth O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the ninth O site, O is bonded in a distorted linear geometry to four Sr, one Ta, and one Al atom. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, one Ta, and one Al atom. In the eleventh O site, O is bonded to four Sr and two Al atoms to form distorted OSr4Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr4Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent La, and two Al atoms to form distorted OSr2La2Al2 octahedra that share corners with six OSr4Al2 octahedra, edges with two equivalent OSr2La2Al2 octahedra, and faces with four OSr3LaAl2 octahedra. The corner-sharing octahedra tilt angles range from 2–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VCO5 by Materials Project

Li2VCO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with two VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with two VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of V–O bond distances ranging from 1.85–2.09 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–65°. There are a spread of V–O bond distances ranging from 1.85–2.09 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of V–O bond distances ranging from 1.85–2.09 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of V–O bond distances ranging from 1.85–2.09 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent V4+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, and an edgeedge with one OLi3V2 square pyramid. In the second O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 square pyramids that share corners with two equivalent OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, edges with three OLi3V2 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the ninth O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 square pyramids that share corners with two equivalent OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, edges with three OLi3V2 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+ and two equivalent V4+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, and an edgeedge with one OLi3V2 square pyramid. In the eleventh O2- site, O2- is bonded to two Li1+ and two equivalent V4+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, and an edgeedge with one OLi3V2 square pyramid. In the twelfth O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 square pyramids that share corners with two equivalent OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, edges with three OLi3V2 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V4+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded to three Li1+ and two equivalent V4+ atoms to form OLi3V2 square pyramids that share corners with two equivalent OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, edges with three OLi3V2 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+ and two equivalent V4+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLi3V2 square pyramids, corners with three OLi2V2 tetrahedra, and an edgeedge with one OLi3V2 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg6Zr by Materials Project

NaMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with twelve MgNa2Mg8Zr2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.20–3.36 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form distorted MgNa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.26 Å. There are one shorter (3.19 Å) and one longer (3.21 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form distorted MgNa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.34 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.18 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form MgNa2Mg8Zr2 cuboctahedra that share corners with twelve MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. Both Mg–Zr bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form distorted MgNa2Mg8Zr2 cuboctahedra that share corners with twelve MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. Both Mg–Zr bond lengths are 3.16 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with twelve MgNa2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2NbNi9 by Materials Project

Ti2NbNi9 is Uranium Silicide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with eight NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.54–2.57 Å. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with eight NbNi12 cuboctahedra, edges with twenty-four NiTi2Nb2Ni8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.54–2.58 Å. In the third Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six TiNi12 cuboctahedra, corners with twelve NiTi3NbNi8 cuboctahedra, edges with eighteen NiTi2Nb2Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, faces with four NbNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.61 Å. In the fourth Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six TiNi12 cuboctahedra, corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with eighteen NiTi3NbNi8 cuboctahedra, faces with three TiNi12 cuboctahedra, faces with five NbNi12 cuboctahedra, and faces with twelve NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.61 Å. In the fifth Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six TiNi12 cuboctahedra, corners with twelve NiTi3NbNi8 cuboctahedra, edges with eighteen NiTi3NbNi8 cuboctahedra, faces with three NbNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.60 Å. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with ten NbNi12 cuboctahedra, edges with twenty-four NiTi2Nb2Ni8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.56–2.61 Å. In the second Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with eight NbNi12 cuboctahedra, edges with twenty-four NiTi2Nb2Ni8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.55–2.60 Å. In the third Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with six TiNi12 cuboctahedra, corners with six NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3NbNi8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.55–2.61 Å. In the fourth Nb site, Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with eight NbNi12 cuboctahedra, edges with twenty-four NiTi3NbNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi2Nb2Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.56–2.60 Å. There are twenty-seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.62 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.64 Å. In the third Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.62 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.61 Å. In the fifth Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.60 Å. In the sixth Ni site, Ni is bonded to two equivalent Ti, two Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.62 Å. In the seventh Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four NbNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. In the eighth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the ninth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.64 Å. In the eleventh Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fourteen NiTi2Nb2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.63 Å. In the twelfth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.63 Å. In the thirteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.61 Å. In the fourteenth Ni site, Ni is bonded to three Ti, one Nb, and eight Ni atoms to form distorted NiTi3NbNi8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.63 Å. In the fifteenth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.61 Å. In the sixteenth Ni site, Ni is bonded to two equivalent Ti, two equivalent Nb, and eight Ni atoms to form distorted NiTi2Nb2Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Nb2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, and faces with fourteen NiTi3NbNi8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the seventeenth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2Nb2Ni8 cuboctahedra, edges with three NbNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3NbNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and fac

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg6Ga by Materials Project

Mg6YGa is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Ga atoms to form distorted MgY2Mg8Ga2 cuboctahedra that share corners with four equivalent YMg10Ga2 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent YMg10Ga2 cuboctahedra, edges with four equivalent GaY2Mg10 cuboctahedra, edges with twelve MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.38 Å. There are one shorter (3.20 Å) and one longer (3.37 Å) Mg–Y bond lengths. Both Mg–Ga bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YMg10Ga2 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent YMg10Ga2 cuboctahedra, edges with sixteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with six equivalent GaY2Mg10 cuboctahedra, and faces with twelve MgY2Mg8Ga2 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.30 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Ga atoms to form distorted MgY2Mg8Ga2 cuboctahedra that share corners with four equivalent GaY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent GaY2Mg10 cuboctahedra, edges with four equivalent YMg10Ga2 cuboctahedra, edges with twelve MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.40 Å. Both Mg–Y bond lengths are 3.20 Å. There are one shorter (3.26 Å) and one longer (3.30 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent GaY2Mg10 cuboctahedra, edges with sixteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, faces with six equivalent YMg10Ga2 cuboctahedra, and faces with twelve MgY2Mg8Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.29 Å. Y is bonded to ten Mg and two equivalent Ga atoms to form distorted YMg10Ga2 cuboctahedra that share corners with six equivalent YMg10Ga2 cuboctahedra, corners with twelve MgY2Mg8Ga2 cuboctahedra, edges with four equivalent GaY2Mg10 cuboctahedra, edges with fourteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra. Both Y–Ga bond lengths are 3.05 Å. Ga is bonded to ten Mg and two equivalent Y atoms to form distorted GaY2Mg10 cuboctahedra that share corners with six equivalent GaY2Mg10 cuboctahedra, corners with twelve MgY2Mg8Ga2 cuboctahedra, edges with four equivalent YMg10Ga2 cuboctahedra, edges with fourteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrErS3 by Materials Project

ErPrS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Er–S bond distances ranging from 2.61–2.78 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Er–S bond distances ranging from 2.64–2.80 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.98 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.71–2.95 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.03 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.34 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–2.99 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.14 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Pr3+ atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with six SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with two equivalent SPr2Er2 trigonal pyramids, edges with four SPr4Er square pyramids, edges with four equivalent SPr3Er2 trigonal bipyramids, and an edgeedge with one SPr2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two Pr3+ atoms to form distorted SPr2Er2 trigonal pyramids that share corners with two equivalent SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with six SPr3Er2 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two equivalent SPr4Er square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Pr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Pr3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er3 trigonal bipyramids that share corners with four equivalent SPr4Er square pyramids, corners with two equivalent SPr4Er trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with five SPr2Er3 trigonal bipyramids, and a faceface with one SPr4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er square pyramids that share corners with two equivalent SPr2Er3 square pyramids, a cornercorner with one SPr2Er2 tetrahedra, corners with six SPr3Er2 trigonal bipyramids, edges with three SPr4Er square pyramids, edges with five SPr3Er2 trigonal bipyramids, and edges with two equivalent SPr2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er2 tetrahedra that share corners with six SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with four SPr3Er2 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, an edgeedge with one SPr4Er square pyramid, and an edgeedge with one SPr4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Pr3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er trigonal bipyramids that share corners with four SPr4Er square pyramids, corners with two equivalent SPr2Er2 tetrahedra, corners with two equivalent SPr4Er trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two SPr4Er square pyramids, an edgeedge with one SPr2Er2 tetrahedra, edges with two equivalent SPr4Er trigonal bipyramids, and a faceface with one SPr4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er trigonal bipyramids that share corners with four SPr4Er square pyramids, corners with four SPr2Er3 trigonal bipyramids, edges with two SPr4Er square pyramids, edges with three SPr2Er3 trigonal bipyramids, edges with two equivalent SPr2Er2 trigonal pyramids, and a faceface with one SPr4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four Pr3+ atoms to form distorted SPr4Er square pyramids that share corners with two equivalent SPr2Er2 tetrahedra, corners with eight SPr2Er3 trigonal bipyramids, corners with two equivalent SPr2Er2 trigonal pyramids, edges with two equivalent SPr4Er square pyramids, an edgeedge with one SPr2Er2 tetrahedra, edges with two SPr4Er trigonal bipyramids, and a faceface with one SPr2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Pr3+ atoms to form distorted SPr2Er3 square pyramids that share corners with two equivalent SPr4Er square pyramids, corners with three equivalent SPr2Er2 tetrahedra, corners with four equivalent SPr3Er2 trigonal bipyramids, edges with five SPr4Er square pyramids, and an edgeedge with one SPr3Er2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine 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 MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the second 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, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.13–2.39 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 two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. 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 three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the sixth 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 two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.02–2.28 Å. In the seventh 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 five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. In the eighth 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, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are four shorter (2.10 Å) and two longer (2.11 Å) Li–O bond lengths. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.19 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are four shorter (1.98 Å) and two longer (2.21 Å) Mn–O bond lengths. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.98–2.10 Å. In the second Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.99–2.09 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 1.94–2.19 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.80–1.95 Å. In the fifth Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 2.01–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of distorted corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the tenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of distorted corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeErS3 by Materials Project

ErCeS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Er–S bond distances ranging from 2.62–2.76 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.95 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.70–2.95 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.81–3.31 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–2.95 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.11 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with six SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with two equivalent SCe2Er2 trigonal pyramids, edges with four SCe4Er square pyramids, edges with four equivalent SCe3Er2 trigonal bipyramids, and an edgeedge with one SCe2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two Ce3+ atoms to form distorted SCe2Er2 trigonal pyramids that share corners with two equivalent SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, and edges with three SCe3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Ce3+ atoms. In the fourth S2- site, S2- is bonded to four Er3+ and one Ce3+ atom to form distorted SCeEr4 trigonal bipyramids that share corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe2Er3 trigonal bipyramids, edges with two equivalent SCe4Er square pyramids, and edges with five SCeEr4 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 trigonal bipyramids that share corners with four equivalent SCe4Er square pyramids, corners with six SCeEr4 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with six SCe2Er3 trigonal bipyramids, and a faceface with one SCe4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er square pyramids that share corners with two equivalent SCe2Er3 square pyramids, a cornercorner with one SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, edges with three SCe4Er square pyramids, edges with five SCe3Er2 trigonal bipyramids, and edges with two equivalent SCe2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent Ce3+ atoms to form SCe2Er2 tetrahedra that share corners with six SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, and an edgeedge with one SCe4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Ce3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er trigonal bipyramids that share corners with four SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with two equivalent SCe4Er trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two SCe4Er square pyramids, an edgeedge with one SCe2Er2 tetrahedra, edges with four SCeEr4 trigonal bipyramids, and a faceface with one SCe4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er trigonal bipyramids that share corners with four SCe4Er square pyramids, corners with six SCeEr4 trigonal bipyramids, edges with two SCe4Er square pyramids, edges with three SCe2Er3 trigonal bipyramids, edges with two equivalent SCe2Er2 trigonal pyramids, and a faceface with one SCe4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er square pyramids that share corners with two equivalent SCe2Er2 tetrahedra, corners with eight SCe2Er3 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, an edgeedge with one SCe2Er2 tetrahedra, edges with four SCeEr4 trigonal bipyramids, and a faceface with one SCe2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 square pyramids that share corners with two equivalent SCe4Er square pyramids, corners with three equivalent SCe2Er2 tetrahedra, corners with four equivalent SCe3Er2 trigonal bipyramids, edges with five SCe4Er square pyramids, and an edgeedge with one SCe3Er2 trigonal bipyramid.

36 MATERIALS SCIENCE↗