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Materials Data on Li3Fe8(BO3)8 by Materials Project

Li3Fe8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.30 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. There are eight inequivalent Fe+2.62+ sites. In the first Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. In the second Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. In the third Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.15 Å. In the fourth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.19 Å. In the fifth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.16 Å. In the sixth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.08 Å. In the seventh Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the eighth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.15 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.62+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.62+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Na5Ni2P(CO4)4 by Materials Project

Na5Ni2P(CO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–86°. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–86°. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–85°. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with five NaO6 octahedra. All P–O bond lengths are 1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Ca5Co3(SiO4)4 by Materials Project

Ca5Co3(SiO4)4 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Ca–O bond distances ranging from 2.31–2.36 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four CoO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Ca–O bond distances ranging from 2.32–2.49 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 2.16–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CaO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Co–O bond distances ranging from 2.11–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Co–O bond distances ranging from 2.12–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with five CaO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CoO6 octahedra, corners with four CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Co2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Sn3Mo15Se19 by Materials Project

Mo15Sn3Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nine inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the second Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–Se bond distances ranging from 2.54–2.74 Å. In the third Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one SnSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–Se bond distances ranging from 2.53–2.73 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one SnSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.75 Å. In the seventh Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.61 Å. In the eighth Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.58–2.61 Å. In the ninth Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.69 Å. There are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.75–3.21 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six Se2- atoms to form distorted SnSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Sn–Se bond distances ranging from 2.77–3.01 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo2+ and one Sn+2.67+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo2+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo2+ and one Sn+2.67+ atom.

36 MATERIALS SCIENCE↗

Materials Data on K2VO6 by Materials Project

K2VO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–2.98 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.01 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.33 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.65–2.73 Å. In the second V site, V is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.67–2.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, two V, and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four K atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. The O–O bond length is 1.44 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two equivalent K and two V atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to three K, two V, and one O atom. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one V, and one O atom. The O–O bond length is 1.43 Å. In the eleventh O site, O is bonded in a single-bond geometry to two K and one V atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom.

36 MATERIALS SCIENCE↗

Materials Data on K2Bi8Se13 by Materials Project

K2Bi8Se13 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.96 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.20–3.88 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with four BiSe6 octahedra, an edgeedge with one BiSe6 octahedra, and edges with two equivalent BiSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–89°. There are a spread of Bi–Se bond distances ranging from 2.62–3.37 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. There are a spread of Bi–Se bond distances ranging from 2.93–3.04 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Bi–Se bond distances ranging from 2.87–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, edges with nine BiSe6 octahedra, and an edgeedge with one BiSe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Bi–Se bond distances ranging from 2.83–3.24 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–Se bond distances ranging from 2.85–3.24 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–Se bond distances ranging from 2.85–3.14 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, and edges with seven BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.79–3.31 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.87–3.50 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four K1+ and one Bi3+ atom to form distorted SeK4Bi square pyramids that share corners with two equivalent SeK2Bi3 square pyramids, corners with two equivalent SeK2Bi3 trigonal bipyramids, edges with two equivalent SeKBi5 octahedra, edges with three SeK4Bi square pyramids, and an edgeedge with one SeK2Bi3 trigonal bipyramid. In the second Se2- site, Se2- is bonded to two equivalent K1+ and three Bi3+ atoms to form distorted SeK2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeK4Bi square pyramids, corners with two equivalent SeK2Bi3 trigonal bipyramids, edges with four SeKBi5 octahedra, edges with three SeK4Bi square pyramids, and an edgeedge with one SeK2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the third Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeKBi5 octahedra, a cornercorner with one SeK2Bi3 square pyramid, edges with seven SeKBi5 octahedra, and edges with two equivalent SeK2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth Se2- site, Se2- is bonded to two equivalent K1+ and three Bi3+ atoms to form distorted SeK2Bi3 trigonal bipyramids that share corners with four SeBi6 octahedra, corners with four SeK4Bi square pyramids, an edgeedge with one SeBi6 octahedra, edges with two SeK4Bi square pyramids, and edges with two equivalent SeK2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–44°. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Bi3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Bi3+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeK2Bi3 trigonal bipyramids, edges with four equivalent SeBi6 octahedra, and an edgeedge with one SeK2Bi3 trigonal bipyramid. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirteenth Se2- site, Se2- is bonded to one K1+ and five Bi3+ atoms to form SeKBi5 octahedra that share corners with two equivalent SeBi6 octahedra, corners with two equivalent SeK2Bi3 trigonal bipyramids, edges with five SeKBi5 octahedra, and edges with four SeK4Bi square pyramids. The corner-sharing octahedral tilt angles are 5°.

36 MATERIALS SCIENCE↗

Materials Data on SrLa3MnO12 by Materials Project

SrLa3MnO12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with three equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.84 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and a faceface with one MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.76 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and a faceface with one MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.75 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with three equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.84 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share faces with three equivalent SrO12 cuboctahedra and faces with five LaO12 cuboctahedra. There is three shorter (1.83 Å) and three longer (1.94 Å) Mn–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr, two La, and one Mn atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to four La atoms. In the third O site, O is bonded in a 1-coordinate geometry to one Sr, three La, and one Mn atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Sr and three La atoms.

36 MATERIALS SCIENCE↗

Materials Data on Li3Mn2(PO4)3 by Materials Project

Li3Mn2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.71 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.85 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.66 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.68 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.57 Å. There are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.37 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.35 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.09 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.09 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Ba4Ti11O26 by Materials Project

Ba4Ti11O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. There are eleven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ti–O bond distances ranging from 1.74–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.79–2.28 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Ti–O bond distances ranging from 1.85–2.20 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Ti–O bond distances ranging from 1.71–2.23 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ti–O bond distances ranging from 1.84–2.15 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.31 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a linear geometry to four Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Na3Ni2P2(CO7)2 by Materials Project

Na3Ni2P2(CO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.98 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.97 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.07 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.07 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Na3Mn2P2(CO7)2 by Materials Project

Na3Mn2P2(CO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.93 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.99 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.08 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.33 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Na3Mn2P2(CO7)2 by Materials Project

Na3Mn2P2(CO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.00 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.33 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on LiFe2(BO3)2 by Materials Project

LiFe2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.51 Å. There are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.25 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.25 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.09 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.15 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.26 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.50+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Fe+2.50+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.50+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one B3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Na3Ni2P2(CO7)2 by Materials Project

Na3Ni2P2(CO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.96 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.12 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.07 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ni+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ni+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Li4MnCr3(PO4)4 by Materials Project

Li4Cr3Mn(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CrO6 pentagonal pyramids, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one CrO6 pentagonal pyramid, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CrO6 pentagonal pyramids, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two CrO6 pentagonal pyramids, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of Li–O bond distances ranging from 2.16–2.29 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–73°. There are a spread of Cr–O bond distances ranging from 2.08–2.39 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–73°. There are a spread of Cr–O bond distances ranging from 2.06–2.42 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–74°. There are a spread of Cr–O bond distances ranging from 2.08–2.40 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of Mn–O bond distances ranging from 2.13–2.30 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CrO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and an edgeedge with one CrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–59°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four CrO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and an edgeedge with one CrO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CrO6 pentagonal pyramids, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CrO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and an edgeedge with one CrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr2+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr2+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one Cr2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on NaFe11O17 by Materials Project

NaFe11O17 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.90–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.93–2.98 Å. There are twenty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is five shorter (1.99 Å) and one longer (2.00 Å) Fe–O bond length. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Fe–O bond distances ranging from 1.77–1.90 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Fe–O bond distances ranging from 1.78–1.92 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.92 Å) and three longer (1.95 Å) Fe–O bond length. In the twenty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on K3Gd3(PS4)4 by Materials Project

K3Gd3(PS4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.67 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.43 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.12 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.87–3.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two equivalent Gd3+, and one P5+ atom. In the third S2- site, S2- is bonded to one K1+, two Gd3+, and one P5+ atom to form distorted corner-sharing SKGd2P trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Gd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Gd3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Gd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Sr7LaCu4(BiO3)8 by Materials Project

Sr7LaCu4(BiO3)8 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.94 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with two BiO5 square pyramids, a cornercorner with one CuO5 trigonal bipyramid, and a cornercorner with one BiO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.42–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.11 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–3.17 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.78 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.80 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.88 Å) and one longer (2.33 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.87 Å) Cu–O bond length. In the third Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one BiO5 trigonal bipyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–O bond length. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.22–2.72 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.92 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.12 Å) and two longer (2.20 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.83 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, an edgeedge with one CuO5 trigonal bipyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.19–2.62 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.99 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one SrO6 pentagonal pyramid and a cornercorner with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.20–2.67 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and one Bi3+ atom to form OSr4Bi trigonal bipyramids that share a cornercorner with one OSr3CuBi2 octahedra, a cornercorner with one OSr3Bi tetrahedra, a cornercorner with one OSr2CuBi2 trigonal bipyramid, and an edgeedge with one OSr2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and three Bi3+ atoms to form distorted OSr2Bi3 trigonal bipyramids that share a cornercorner with one OSr2CuBi2 trigonal bipyramid, an edgeedge with one OSr4Bi trigonal bipyramid, and a faceface with one OSr3CuBi2 octahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to two Sr2+, one Cu+1.75+, and two Bi3+ atoms to form distorted OSr2CuBi2 trigonal bipyramids that share corners with two OSr4Bi trigonal bipyramids and an edgeedge with one OSr3Bi tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Bi3+, and one O2- atom. The O–O bond length is 1.52 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Cu+1.75+, and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Cu+1.75+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form distorted OSr3Bi tetrahedra that share a cornercorner with one OSr3CuBi2 octahedra, a cornercorner with one OSr4Bi trigonal bipyramid, and an edgeedge with one OSr2CuBi2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Bi3+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to three Sr2+, one Cu+1.75+, and two Bi3+ atoms to form distorted OSr3CuBi2 octahedra that share a cornercorner with one OSr3Bi tetrahedra, a cornercorner with one OSr4Bi trigonal bipyramid, and a faceface with one OSr2Bi3 trigonal bipyramid. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Cu+1.75+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one La3+, one Cu+1.75+, and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+, one La3+, and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Cu+1.75+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗