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DOE OSTI2020

Materials Data on Ba2Nd2Fe(CoO4)3 by Materials Project

Ba2Nd2Fe(CoO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.95 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.60–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Co–O bond distances ranging from 1.86–2.06 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Co–O bond distances ranging from 1.90–1.98 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–O bond distances ranging from 1.97–1.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Co+3.67+ atom to form a mixture of distorted corner and edge-sharing OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 2°. All O–Ba bond lengths are 2.81 Å. The O–Co bond length is 1.86 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+, one Fe3+, and one Co+3.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Co+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, one Fe3+, and one Co+3.67+ atom. In the tenth O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Co+3.67+ atom to form distorted OBa4FeCo octahedra that share corners with four equivalent OBa4Co2 octahedra and edges with four OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 2°. The O–Fe bond length is 2.12 Å. In the eleventh O2- site, O2- is bonded to four equivalent Ba2+ and two Co+3.67+ atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent OBa4FeCo octahedra and edges with four OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Zn2FeO11 by Materials Project

Zn2FeV3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–1.98 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of V–O bond distances ranging from 1.69–1.79 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three equivalent VO4 tetrahedra, and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 2.03–2.14 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.62 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one V5+, one Fe3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe3+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe3+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Mn2(FeO4)6 by Materials Project

BaSr7Mn2(FeO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are eight shorter (2.82 Å) and four longer (2.83 Å) Ba–O bond lengths. There are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.79 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.80 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 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 FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Mn7+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn7+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn7+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Mn7+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Fe(PO4)2 by Materials Project

Na3Fe(PO4)2 crystallizes in the monoclinic C2/c 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 2.35–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeO2)2 by Materials Project

CaFe2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Ca–O bond distances ranging from 2.18–2.26 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.34 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.33 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.32 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.31 Å. There are twelve 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 CaO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 1.91–2.05 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.25 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.16 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.22 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 1.90–2.04 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.34 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 1.90–2.04 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form corner-sharing OCa2Fe2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Mn3FeO14 by Materials Project

Sr6Mn3FeO14 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.76 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MnO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.76 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. There are three inequivalent Mn+4.33+ sites. In the first Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the third Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+4.33+ atom to form distorted OSr5Mn octahedra that share corners with twelve OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 9–55°. In the second O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with twelve OSr4MnFe octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 10–55°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn+4.33+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4MnFe octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–48°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn+4.33+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4MnFe octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–48°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+4.33+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.33+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+, one Mn+4.33+, and one Fe3+ atom to form distorted OSr4MnFe octahedra that share corners with eight OSr5Mn octahedra, edges with two equivalent OSr4MnFe octahedra, and faces with six OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TiFe(PO4)3 by Materials Project

Na2FeTi(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.80–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.86–3.09 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.00 Å) Ti–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.00 Å) Fe–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeAl2FeSi3O13 by Materials Project

CaCeFeAl2Si3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.55 Å. Ce3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.17–2.67 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.36 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.04 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is four shorter (1.89 Å) and two longer (1.97 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ce3+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Fe3+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one Fe3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ce3+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Fe3+ and two equivalent Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeO2)2 by Materials Project

CaFe2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Ca–O bond distances ranging from 2.17–2.26 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.30 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Ca–O bond distances ranging from 2.17–2.23 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.32 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.31 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.34 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.30 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.34 Å. There are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three CaO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three CaO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.18 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.90–2.04 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ 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 to two Ca2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the ninth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form corner-sharing OCa2Fe2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Fe8Ni3(SbO11)2 by Materials Project

Ba2Fe8Ni3(SbO11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent NiO4 tetrahedra, edges with three FeO6 octahedra, edges with three equivalent NiO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.12 Å. There are three 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 SbO6 octahedra, a cornercorner with one NiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, a cornercorner with one NiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.92 Å) and one longer (1.98 Å) Fe–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three FeO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Ni–O bond distances ranging from 1.93–2.00 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.06 Å) and four longer (2.07 Å) Ni–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent NiO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (1.99 Å) and three longer (2.09 Å) Sb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ni2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ni2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Fe3+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Fe3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Fe3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2InFe(P2O7)2 by Materials Project

Li2FeIn(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.64 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 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 1.98–2.09 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.22 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 FeO6 octahedra, corners with two equivalent InO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.53–1.62 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 InO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca6Mn7FeO24 by Materials Project

Sr2Ca6Mn7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are two shorter (2.74 Å) and ten longer (2.75 Å) Sr–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.72 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are four shorter (2.68 Å) and eight longer (2.71 Å) Ca–O bond lengths. There are five inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.87–1.94 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.90 Å) and four longer (1.92 Å) Mn–O bond length. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.88–1.94 Å. In the fourth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.93 Å. In the fifth Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.93 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.14+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Mn+4.14+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Mn+4.14+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7GdFe6(P4O17)2 by Materials Project

Rb7GdFe6(P4O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.51 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.11 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.18 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.36 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.01 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 GdO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GdO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GdO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Gd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Gd3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Gd3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsFeAgF6 by Materials Project

CsFeAgF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.23–3.41 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Fe–F bond distances ranging from 1.95–1.99 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Ag–F bond distances ranging from 2.06–2.38 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Fe3+, and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Fe3+, and one Ag2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu6(SnS4)2 by Materials Project

FeCu6(SnS4)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent SnS4 tetrahedra. All Fe–S bond lengths are 2.41 Å. There are two inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one SnS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.50 Å) Cu–S bond lengths. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with four SnS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Cu–S bond lengths. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sn–S bond lengths are 2.48 Å. In the second Sn3+ site, Sn3+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.17+ and one Sn3+ atom to form corner-sharing SCu3Sn tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe3+, three Cu+1.17+, and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCr2Fe(HO4)2 by Materials Project

KCr2Fe(HO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.18 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent FeH2O4 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Fe3+ is bonded to two equivalent H1+ and four equivalent O2- atoms to form FeH2O4 octahedra that share corners with four equivalent CrO4 tetrahedra. Both Fe–H bond lengths are 1.75 Å. All Fe–O bond lengths are 1.93 Å. H1+ is bonded in a single-bond geometry to one Fe3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgFe(PO4)2 by Materials Project

KMgFe(PO4)2 crystallizes in the monoclinic Cc 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 2.78–3.34 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.91 Å) and three longer (1.93 Å) Mg–O bond length. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.92 Å) Fe–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three equivalent MgO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three equivalent FeO4 tetrahedra. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCo(PO4)2 by Materials Project

FeCo(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.93 Å) and three longer (2.11 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.93 Å) and three longer (2.10 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.92 Å) and three longer (2.10 Å) Fe–O bond lengths. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one CoO6 octahedra. There are three shorter (2.06 Å) and three longer (2.11 Å) Co–O bond lengths. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.90 Å) and three longer (2.10 Å) Co–O bond lengths. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and faces with two FeO6 octahedra. All Co–O bond lengths are 2.08 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Co3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗