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DOE OSTI2020

Materials Data on CaFe2Cu3(SbO6)2 by Materials Project

CaCu3Fe2Sb2O12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent FeO6 octahedra and faces with four equivalent SbO6 octahedra. All Ca–O bond lengths are 2.67 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Fe–O bond lengths are 2.04 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Sb–O bond lengths are 2.01 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, one Fe3+, one Cu2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(FeSe2)2 by Materials Project

V(FeSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V2+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent VSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of V–Se bond distances ranging from 2.39–2.75 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent VSe6 octahedra, corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, a faceface with one VSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Fe–Se bond distances ranging from 2.43–2.53 Å. In the second Fe3+ site, Fe3+ is bonded to six Se2- atoms to form distorted FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent VSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–Se bond distances ranging from 2.38–2.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one V2+ and four Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three Fe3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two Fe3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one V2+ and three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe(NiO3)2 by Materials Project

Li3Fe(NiO3)2 is alpha Po-derived structured and crystallizes in the monoclinic C2/m 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 two equivalent NiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.12 Å) and two longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.01 Å) and two longer (2.05 Å) Fe–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ni–O bond distances ranging from 1.98–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Fe3+, and two equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3FeNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Ni3+ atom to form a mixture of edge and corner-sharing OLi3Fe2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr(FeO3)2 by Materials Project

ErY(FeO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.72 Å. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.76 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OEr2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Er3+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Er3+, one Y3+, and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2FeO6 by Materials Project

Li3Ti2FeO6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m 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 two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.12 Å) and two longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (2.14 Å) and two longer (2.17 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Ti3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3Ti2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Ti3+ atoms to form a mixture of corner and edge-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+, one Ti3+, and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing OLi3TiFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V5(FeO6)2 by Materials Project

Li4V5(FeO6)2 crystallizes in the monoclinic P2_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 LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. There are five inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. In the second V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. In the third V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two FeO6 octahedra, edges with three VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of V–O bond distances ranging from 1.99–2.18 Å. In the fourth V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. In the fifth V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two FeO6 octahedra, corners with three VO6 octahedra, edges with two FeO6 octahedra, edges with three VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of V–O bond distances ranging from 2.01–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 2.11–2.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two V+2.80+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with three OLi3V2Fe octahedra, corners with six OLiV3Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with two OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the second O2- site, O2- is bonded to one Li1+, three V+2.80+, and one Fe3+ atom to form OLiV3Fe square pyramids that share corners with three OLi2V3Fe octahedra, corners with six OLiV3Fe square pyramids, edges with six OLi2V3Fe octahedra, and edges with two OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the third O2- site, O2- is bonded to one Li1+, three V+2.80+, and one Fe3+ atom to form OLiV3Fe square pyramids that share corners with three OLi2V3Fe octahedra, corners with six OLiV3Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with two OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the fourth O2- site, O2- is bonded to two Li1+, two V+2.80+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with three OLi3V2Fe octahedra, corners with six OLiV3Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with two OLi2V2Fe square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded to three Li1+, two V+2.80+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with three OLi2V3Fe octahedra, corners with three OLiV3Fe square pyramids, edges with six OLi2V3Fe octahedra, and edges with six OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth O2- site, O2- is bonded to two Li1+, three V+2.80+, and one Fe3+ atom to form OLi2V3Fe octahedra that share corners with three OLi3V2Fe octahedra, corners with three OLi2V2Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with six OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the seventh O2- site, O2- is bonded to three Li1+, two V+2.80+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with three OLi2V3Fe octahedra, corners with three OLiV3Fe square pyramids, edges with six OLi3V2Fe octahedra, and edges with six OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to three Li1+, two V+2.80+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with three OLi3V2Fe octahedra, corners with three OLi2V2Fe square pyramids, edges with seven OLi3V2Fe octahedra, and edges with five OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to two Li1+, three V+2.80+, and one Fe3+ atom to form OLi2V3Fe octahedra that share corners with three OLi2V3Fe octahedra, corners with three OLiV3Fe square pyramids, edges with seven OLi3V2Fe octahedra, and edges with five OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the tenth O2- site, O2- is bonded to two Li1+, three V+2.80+, and one Fe3+ atom to form OLi2V3Fe octahedra that share corners with three OLi3V2Fe octahedra, corners with three OLi2V2Fe square pyramids, edges with six OLi2V3Fe octahedra, and edges with six OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. In the eleventh O2- site, O2- is bonded to one Li1+, three V+2.80+, and one Fe3+ atom to form OLiV3Fe square pyramids that share corners with three OLi3V2Fe octahedra, corners with six OLi2V2Fe square pyramids, edges with five OLi2V3Fe octahedra, and edges with three OLi2V2Fe square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the twelfth O2- site, O2- is bonded to two Li1+, two V+2.80+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with three OLi2V3Fe octahedra, corners with six OLi2V2Fe square pyramids, edges with five OLi3V2Fe octahedra, and edges with three OLiV3Fe square pyramids. The corner-sharing octahedra tilt angles range from 3–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Ag(SnS4)2 by Materials Project

Fe3Ag(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are two shorter (2.31 Å) and two longer (2.40 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.42 Å. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 43–72°. There are two shorter (2.47 Å) and two longer (2.52 Å) Ag–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+, one Ag1+, and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Fe3+, one Ag1+, and one Sn3+ atom to form a mixture of distorted corner and edge-sharing SFe2AgSn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8ScFe7(SiO3)16 by Materials Project

Li8ScFe7(SiO3)16 is Esseneite-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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.55 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 2.07–2.58 Å. In the fourth 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 2.07–2.59 Å. In the fifth 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 2.07–2.57 Å. In the sixth 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 2.07–2.57 Å. In the seventh 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 2.07–2.59 Å. In the eighth 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 2.07–2.57 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.22 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one F

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPr(FeO3)2 by Materials Project

SrPr(FeO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. Pr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.57 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr4+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr4+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr4+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr4+, and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VFe(P2O7)2 by Materials Project

VFe(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.93 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 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 a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ga3(FeO6)2 by Materials Project

Y3Ga3(FeO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.46 Å) Y–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Fe–O bond lengths are 2.05 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.87 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Fe3+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe7(O3F5)2 by Materials Project

LiFe7(O3F5)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Li–F bond distances ranging from 1.95–2.15 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is one shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are two shorter (2.03 Å) and two longer (2.12 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent LiF6 octahedra, corners with four FeO2F4 octahedra, and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.00–2.04 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. Both Fe–F bond lengths are 2.06 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Fe–F bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeO2F4 octahedra, and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. Both Fe–O bond lengths are 1.96 Å. There are a spread of Fe–F bond distances ranging from 1.96–2.12 Å. In the sixth Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeO4F2 octahedra, and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. Both Fe–O bond lengths are 1.95 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.03 Å. In the seventh Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. Both Fe–O bond lengths are 1.96 Å. There are two shorter (1.99 Å) and two longer (2.06 Å) Fe–F bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Y3(Fe5O12)2 by Materials Project

Nd3Y3(Fe5O12)2 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.54 Å) Nd–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.49 Å) Y–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. All Fe–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(FeB3)2 by Materials Project

UFe2B6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to sixteen B2- atoms. There are a spread of U–B bond distances ranging from 2.66–2.89 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.18 Å. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 6-coordinate geometry to three equivalent U6+, three equivalent Fe3+, and three B2- atoms. There is one shorter (1.70 Å) and two longer (1.79 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to two equivalent U6+, four equivalent Fe3+, and three B2- atoms. The B–B bond length is 1.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Fe2(ReO6)2 by Materials Project

Ca3Fe2(ReO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Re–O bond distances ranging from 1.85–2.01 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Re–O bond distances ranging from 1.87–2.00 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Re6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re6+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two Ca2+, one Re6+, and one Fe3+ atom to form distorted corner-sharing OCa2FeRe tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+, one Re6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa2FeRe tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Re6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa2FeRe trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Re6+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Re6+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZrNbFeO7 by Materials Project

CaZrNbFeO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.64 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.65 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Nb–O bond distances ranging from 1.93–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Nb–O bond distances ranging from 1.88–2.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.60 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Nb5+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nb5+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two Ca2+, one Zr4+, and one Fe3+ atom to form distorted OCa2ZrFe tetrahedra that share corners with seven OCaZr2Nb tetrahedra and an edgeedge with one OCaNbFe2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, two Zr4+, and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OCaZr2Nb tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Ca2+, one Nb5+, and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCaNbFe2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Nb5+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two Zr4+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+, one Nb5+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded to two Ca2+, one Zr4+, and one Fe3+ atom to form distorted OCa2ZrFe tetrahedra that share corners with five OCa2ZrFe tetrahedra, an edgeedge with one OCa2ZrFe tetrahedra, and an edgeedge with one OCaNbFe2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two Ca2+, one Zr4+, and one Fe3+ atom to form distorted OCa2ZrFe tetrahedra that share corners with four OCa2ZrFe tetrahedra, corners with two equivalent OCaNbFe2 trigonal pyramids, and edges with two OCaZr2Nb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe(MoO4)2 by Materials Project

KFe(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (2.98 Å) and six longer (3.34 Å) K–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Fe–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La7Mn8(FeO15)2 by Materials Project

Sr3La7Mn8(FeO15)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.13 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.79 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.84 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.79 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. There are eight inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There is two shorter (1.99 Å) and four longer (2.00 Å) Mn–O bond length. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the fifth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MnO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the eighth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.38+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.38+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Mn+3.38+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.38+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.38+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and two Mn+3.38+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.38+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.38+, and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.38+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, one Mn+3.38+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗