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DOE OSTI2020

Materials Data on LiCo3NiO8 by Materials Project

LiCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent NiO6 octahedra and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Li–O bond lengths are 2.18 Å. Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent CoO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Co–O bond length. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Ni–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to one Li1+, two equivalent Co+3.67+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiV3O8 by Materials Project

LiTiV3O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Li–O bond distances ranging from 2.22–2.28 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. There are three inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There is two shorter (1.91 Å) and four longer (2.00 Å) V–O bond length. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two V+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5S8 by Materials Project

Cr5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.39–2.41 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are three shorter (2.38 Å) and three longer (2.42 Å) Cr–S bond lengths. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–S bond distances ranging from 2.29–2.48 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–S bond distances ranging from 2.30–2.46 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–S bond distances ranging from 2.30–2.47 Å. In the sixth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–S bond distances ranging from 2.32–2.40 Å. In the seventh Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.31–2.42 Å. In the eighth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–S bond distances ranging from 2.30–2.44 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the second S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the third S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the sixth S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCr4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe7(PO4)8 by Materials Project

Li8Fe7(PO4)8 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–72°. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. There are a spread of Li–O bond distances ranging from 1.99–2.40 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. There are five inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Fe–O bond distances ranging from 2.12–2.25 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of Fe–O bond distances ranging from 2.10–2.29 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–72°. There are a spread of Fe–O bond distances ranging from 2.01–2.21 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Fe–O bond distances ranging from 2.09–2.43 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 two LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There is three shorter (1.55 Å) and one longer (1.60 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.29+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.29+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.29+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.29+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.29+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe+2.29+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3O3F5 by Materials Project

Li2Fe3O3F5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent LiO2F4 octahedra, and edges with four FeO2F4 octahedra. There are one shorter (2.10 Å) and one longer (2.12 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.19 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent FeO3F3 octahedra, and edges with four equivalent LiO2F4 octahedra. Both Fe–O bond lengths are 1.97 Å. There are a spread of Fe–F bond distances ranging from 1.91–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and one F1- atom to form FeO3F tetrahedra that share corners with six equivalent LiO2F4 octahedra and corners with six FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is one shorter (1.85 Å) and two longer (1.93 Å) Fe–O bond length. The Fe–F bond length is 1.99 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent FeO2F4 octahedra, and edges with four equivalent LiO2F4 octahedra. There is one shorter (1.95 Å) and two longer (2.04 Å) Fe–O bond length. There are one shorter (1.95 Å) and two longer (2.07 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Fe3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3OF6 by Materials Project

Li2Fe3OF6 is beta indium sulfide-derived structured and 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 four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with six FeOF5 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–71°. There are a spread of Li–F bond distances ranging from 1.87–1.89 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.94 Å. There are a spread of Li–F bond distances ranging from 1.84–1.94 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeO2F4 octahedra, a cornercorner with one LiF4 trigonal pyramid, and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–F bond distances ranging from 1.83–1.91 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 trigonal pyramids that share corners with five FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. The Li–O bond length is 1.87 Å. There are a spread of Li–F bond distances ranging from 1.90–1.96 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four FeOF5 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 63–75°. There are a spread of Li–F bond distances ranging from 1.87–1.90 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.92 Å. There are a spread of Li–F bond distances ranging from 1.84–1.91 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four FeF6 octahedra, a cornercorner with one LiF4 trigonal pyramid, and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Li–F bond distances ranging from 1.81–1.93 Å. In the eighth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 trigonal pyramids that share corners with five FeOF5 octahedra and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–74°. The Li–O bond length is 1.93 Å. There are a spread of Li–F bond distances ranging from 1.84–1.96 Å. There are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four FeO2F4 octahedra, corners with three LiF4 trigonal pyramids, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.32 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra, a cornercorner with one LiF4 tetrahedra, corners with two LiOF3 trigonal pyramids, edges with two FeOF5 octahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–60°. There are one shorter (2.03 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.17–2.50 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, edges with two FeOF5 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–64°. There are a spread of Fe–F bond distances ranging from 2.07–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four FeO2F4 octahedra, a cornercorner with one LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, edges with two FeO2F4 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.27 Å. In the fifth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four FeO2F4 octahedra, a cornercorner with one LiOF3 trigonal pyramid, edges with three FeOF5 octahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–60°. There are one shorter (2.02 Å) and one longer (2.04 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.19–2.28 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three FeF6 octahedra, corners with two LiF4 tetrahedra, corners with three LiF4 trigonal pyramids, an edgeedge with one FeOF5 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Fe–F bond distances ranging from 2.00–2.32 Å. In the seventh Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four FeF6 octahedra, corners with three LiOF3 trigonal pyramids, and an edgeedge with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.38 Å. In the eighth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.19–2.74 Å. In the ninth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 2.08–2.44 Å. In the tenth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form distorted FeOF5 octahedra that share corners with two equivalent FeOF5 octahedra, a cornercorner with one LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, edges with three FeO2F4 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 44–67°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.14–2.42 Å. In the eleventh Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two equivalent FeOF5 octahedra, a cornercorner with one LiOF3 trigonal pyramid, edges with three FeO2F4 octahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–55°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.23 Å. In the twelfth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form distorted FeOF5 octahedra that share corners with five FeO2F4 octahedra, corners with two LiF4 tetrahedra, corners with three LiF4 trigonal pyramids, an edgeedge with one FeOF5 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–67°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to one Li1+ and three Fe2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three Fe2+ atoms. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the eighth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the thirteenth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the fourteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twenty-first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe4OF8 by Materials Project

Li2Fe4OF8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form distorted LiO2F4 octahedra that share corners with four FeF6 octahedra, corners with two equivalent FeF5 trigonal bipyramids, corners with three FeO2F2 trigonal pyramids, and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are one shorter (2.01 Å) and one longer (2.11 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.05–2.62 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four FeO2F4 octahedra, corners with two FeO2F2 trigonal pyramids, edges with three FeF6 octahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Li–F bond distances ranging from 2.04–2.23 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four FeOF5 octahedra, a cornercorner with one FeF5 trigonal bipyramid, corners with three FeO2F2 trigonal pyramids, and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 13–58°. There are a spread of Li–F bond distances ranging from 2.07–2.19 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.45 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form distorted FeO2F4 octahedra that share corners with two equivalent LiF6 octahedra, corners with two FeF6 octahedra, a cornercorner with one FeF5 trigonal bipyramid, corners with three FeO2F2 trigonal pyramids, edges with two LiO2F4 octahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are one shorter (2.01 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.10–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and two F1- atoms to form distorted FeO2F2 trigonal pyramids that share corners with four LiO2F4 octahedra, corners with five FeO2F4 octahedra, and an edgeedge with one FeOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–67°. There is one shorter (1.89 Å) and one longer (1.96 Å) Fe–O bond length. There are one shorter (2.12 Å) and one longer (2.19 Å) Fe–F bond lengths. In the third Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share a cornercorner with one FeF6 octahedra, corners with two LiF6 octahedra, a cornercorner with one FeF5 trigonal bipyramid, a cornercorner with one FeO2F2 trigonal pyramid, edges with two equivalent LiO2F4 octahedra, edges with two FeO2F4 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.35 Å. In the fourth Fe2+ site, Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with three LiO2F4 octahedra, corners with three FeO2F4 octahedra, a cornercorner with one FeOF3 trigonal pyramid, an edgeedge with one LiF6 octahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Fe–F bond distances ranging from 1.91–2.14 Å. In the fifth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two LiO2F4 octahedra, corners with three FeO2F4 octahedra, a cornercorner with one FeF5 trigonal bipyramid, corners with two FeO2F2 trigonal pyramids, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Fe–F bond distances ranging from 2.01–2.19 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two FeO2F4 octahedra, corners with four LiO2F4 octahedra, a cornercorner with one FeO2F2 trigonal pyramid, an edgeedge with one LiF6 octahedra, an edgeedge with one FeF6 octahedra, an edgeedge with one FeF5 trigonal bipyramid, and a faceface with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Fe–F bond distances ranging from 2.00–2.28 Å. In the seventh Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two LiO2F4 octahedra, corners with two FeF6 octahedra, a cornercorner with one FeOF3 trigonal pyramid, edges with two equivalent LiF6 octahedra, edges with two FeO2F4 octahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of Fe–F bond distances ranging from 2.04–2.21 Å. In the eighth Fe2+ site, Fe2+ is bonded to one O2- and three F1- atoms to form FeOF3 trigonal pyramids that share corners with three FeO2F4 octahedra, corners with four LiO2F4 octahedra, a cornercorner with one FeF5 trigonal bipyramid, and an edgeedge with one FeO2F2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–70°. The Fe–O bond length is 1.90 Å. There are a spread of Fe–F bond distances ranging from 1.96–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form OLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, a cornercorner with one FLi2Fe2 tetrahedra, corners with five FLi2Fe2 trigonal pyramids, and an edgeedge with one OLiFe3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form distorted OLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two FLiFe3 tetrahedra, corners with three FLiFe3 trigonal pyramids, an edgeedge with one OLiFe3 tetrahedra, and an edgeedge with one FLi2Fe2 tetrahedra. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra, corners with three FLiFe3 tetrahedra, corners with two FLiFe3 trigonal pyramids, and edges with two FLiFe3 trigonal pyramids. In the sixth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share a cornercorner with one FLiFe3 tetrahedra, corners with three OLiFe3 tetrahedra, corners with two FLiFe3 trigonal pyramids, and edges with two FLi2Fe2 trigonal pyramids. In the seventh F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two FLi2Fe2 tetrahedra, corners with five FLi2Fe2 trigonal pyramids, and an edgeedge with one FLiFe3 trigonal pyramid. In the eighth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share corners with two OLiFe3 tetrahedra, corners with three FLiFe3 tetrahedra, corners with three FLiFe3 trigonal pyramids, and an edgeedge with one FLi2Fe2 trigonal pyramid. In the ninth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share corners with four FLiFe3 tetrahedra, corners with two FLi2Fe2 trigonal pyramids, and edges with two FLiFe3 trigonal pyramids. In the tenth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share a cornercorner with one FLi2Fe2 tetrahedra, corners with two OLiFe3 tetrahedra, corners with three FLi2Fe2 trigonal pyramids, an edgeedge with one FLiFe3 tetrahedra, and an edgeedge with one FLiFe3 trigonal pyramid. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourteenth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two FLiFe3 tetrahedra, corners with three FLi2Fe2 trigonal pyramids, an edgeedge with one OLiFe3 tetrahedra, and an edgeedge with one FLi2Fe2 tetrahedra. In the fifteenth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form FLi2Fe2 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two FLiFe3 tetrahedra, corners with four FLi2Fe2 trigonal pyramids, and an edgeedge with one FLi2Fe2 tetrahedra. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on KAl11O17 by Materials Project

KAl11O17 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.13 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.91 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Al32O51 by Materials Project

K6Al32O51 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.70–3.11 Å. In the second K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.52–3.08 Å. In the third K site, K is bonded in a 1-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.69–3.11 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.52–3.08 Å. There are nineteen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.94 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There is three shorter (1.81 Å) and one longer (1.85 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.76 Å) and three longer (1.80 Å) Al–O bond length. In the ninth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is one shorter (1.78 Å) and three longer (1.83 Å) Al–O bond length. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.10 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.10 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the thirteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Al–O bond distances ranging from 1.80–1.94 Å. In the fourteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There is one shorter (1.79 Å) and three longer (1.83 Å) Al–O bond length. In the fifteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.67 Å) and three longer (1.82 Å) Al–O bond length. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.11 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the second O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the ninth O site, O is bonded in a linear geometry to two Al atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to one K and three Al atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one K and three Al atoms. In the twentieth O site, O is bonded in a single-bond geometry to six K and one Al atom. In the twenty-first O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Al atoms. In the twenty-eighth O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to one K and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4(S2O3)5 by Materials Project

K4S4O15(S)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of twenty-four hydrogen sulfide molecules and one K4S4O15 framework. In the K4S4O15 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.27 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.41 Å. There are two inequivalent S+2.60+ sites. In the first S+2.60+ site, S+2.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S+2.60+ site, S+2.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.60+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+2.60+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two K1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.60+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+2.60+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Pt3O8 by Materials Project

Ca2Pt3O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.32 Å) and three longer (2.43 Å) Ca–O bond lengths. Pt4+ is bonded to six O2- atoms to form edge-sharing PtO6 octahedra. All Pt–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pt4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Pt2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrGaSe3 by Materials Project

CrGaSe3 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with four equivalent CrSe6 octahedra, and edges with two equivalent GaSe4 tetrahedra. There are a spread of Cr–Se bond distances ranging from 2.56–2.60 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent CrSe6 octahedra, corners with two equivalent GaSe4 tetrahedra, and edges with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Ga–Se bond distances ranging from 2.41–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4ZnS8 by Materials Project

V4ZnS8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six VS6 octahedra. There are two shorter (2.36 Å) and four longer (2.37 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All V–S bond lengths are 2.39 Å. Zn2+ is bonded to six equivalent S2- atoms to form distorted ZnS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Zn–S bond lengths are 2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4ZnO8 by Materials Project

Mn4ZnO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 edges with two equivalent ZnO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Mn–O bond lengths are 2.15 Å. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Zn–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to three Mn+3.50+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn4O8 by Materials Project

MgMn4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Mg–O bond lengths are 2.12 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 edges with two equivalent MgO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Mn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaV4O8 by Materials Project

CaV4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeO2)4 by Materials Project

Ca(FeO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent O atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to one Ca and three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.

36 MATERIALS SCIENCE↗