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DOE OSTI2020

Materials Data on Fe(NiS2)2 by Materials Project

FeNi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.12 Å. Ni+2.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.30 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFe(PbO3)2 by Materials Project

NbFe(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.84–2.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7EuFe6(P4O17)2 by Materials Project

Rb7EuFe6(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 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.50 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 2.90–3.56 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.33 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 2.87–3.19 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.31 Å) and four longer (2.37 Å) Eu–O bond lengths. 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 2.01–2.16 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 52–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.04 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 1.91–2.03 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 EuO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. 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 EuO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–52°. 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 58–63°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one EuO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two 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 2-coordinate 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 Eu3+, 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 Eu3+, 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 Eu3+, 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 Ba2Sm2Fe4O11 by Materials Project

Ba2Sm2Fe4O11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.22 Å. Sm3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.56–2.70 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7DyFe6(P4O17)2 by Materials Project

Rb7DyFe6(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 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.45 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 2.88–3.55 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.66 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 2.85–3.19 Å. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.25–2.32 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 2.00–2.15 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 51–54°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 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 1.90–2.02 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 DyO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. 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 DyO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–53°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. 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 58–64°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one DyO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. 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 three 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 2-coordinate geometry to two 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 Rb1+, 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 three Rb1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Dy3+, 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 two Rb1+, one Dy3+, 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 three Rb1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Dy3+, 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 two Rb1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7SmFe6(P4O17)2 by Materials Project

Rb7SmFe6(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 2.84–3.50 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 2.88–3.58 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.31 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 2.88–3.17 Å. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.31 Å) and four longer (2.36 Å) Sm–O bond lengths. 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 2.01–2.16 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 52–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.06 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 1.91–2.02 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 SmO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. 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 58–64°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. 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 two 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 2-coordinate 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 Sm3+, 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 Sm3+, 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 Sm3+, 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 Li5Nb2Fe5O12 by Materials Project

Li5Nb2Fe5O12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.09–2.30 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 NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.08–2.30 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 NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.02–2.08 Å. In the second Nb2+ site, Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Nb–O bond distances ranging from 2.01–2.17 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three FeO6 octahedra, edges with two NbO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the third O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the eighth O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the ninth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the tenth O2- site, O2- is bonded to three Li1+, one Nb2+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3NbFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the twelfth O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi2NbFe3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Eu5(Fe5O13)2 by Materials Project

Ba5Eu5(Fe5O13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with four FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.10 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, a faceface with one FeO5 square pyramid, and faces with five FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.83–3.11 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, a faceface with one FeO6 octahedra, faces with two equivalent FeO5 square pyramids, and faces with five FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.12 Å. There are three inequivalent Eu+2.40+ sites. In the first Eu+2.40+ site, Eu+2.40+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.57–2.72 Å. In the second Eu+2.40+ site, Eu+2.40+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.57–2.72 Å. In the third Eu+2.40+ site, Eu+2.40+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Eu–O bond lengths are 2.53 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 square pyramid, corners with two FeO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with four FeO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 square pyramid, corners with three FeO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent FeO5 square pyramids, corners with two FeO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 square pyramid, corners with four FeO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.88–2.10 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Eu+2.40+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Eu+2.40+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Eu+2.40+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Eu+2.40+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe(SeO3)2 by Materials Project

KFe(SeO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.91 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.90 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to two K1+, one Fe3+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing OK2FeSe tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded to two K1+, one Fe3+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing OK2FeSe tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaFe(BiO3)2 by Materials Project

FeGa(BiO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.84–2.01 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.79 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ga3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ga3+ and two Bi3+ atoms to form distorted corner-sharing OGa2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Ga3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Ga3+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca4Mn5(FeO8)3 by Materials Project

Sr4Ca4Mn5(FeO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.76 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are ten shorter (2.76 Å) and two longer (2.77 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.76 Å. There are four 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 CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.74 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.73 Å. In the third 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 six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.75 Å. In the fourth 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 CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.75 Å. There are five inequivalent Mn+4.60+ sites. In the first Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the second Mn+4.60+ site, Mn+4.60+ 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 four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (1.93 Å) Mn–O bond length. In the third Mn+4.60+ site, Mn+4.60+ 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 four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the fourth Mn+4.60+ site, Mn+4.60+ 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 four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the fifth Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 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 MnO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 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, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.60+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.60+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.60+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.60+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.60+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.60+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, one Mn+4.60+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Ca2+, and two Mn+4.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with four FeO6 octahedra, corners with four ZnO5 trigonal bipyramids, edges with two equivalent FeO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO5 square pyramids, corners with four ZnO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO5 square pyramids, corners with four ZnO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with four FeO6 octahedra, corners with four ZnO5 trigonal bipyramids, edges with two equivalent FeO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.07 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 corners with four FeO6 octahedra, corners with four FeO5 square pyramids, an edgeedge with one FeO5 square pyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Zn–O bond distances ranging from 2.06–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 square pyramids, an edgeedge with one FeO5 square pyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Zn–O bond distances ranging from 2.06–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 tetrahedra. 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 to three Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 tetrahedra. In the fifth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Fe3+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to two equivalent Fe3+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are two shorter (1.94 Å) and four longer (2.08 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.18–2.70 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.22–2.63 Å. In the third Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.22–2.60 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.20–2.35 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form distorted edge-sharing OZn2Fe3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form distorted edge-sharing OZn2Fe3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to three Fe3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Fe3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePH6(NO2)2 by Materials Project

FePH6(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to two N3- and four O2- atoms to form FeN2O4 octahedra that share corners with four equivalent PO4 tetrahedra. There are one shorter (2.16 Å) and one longer (2.17 Å) Fe–N bond lengths. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeN2O4 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CeY3Fe2(Cu2O9)2 by Materials Project

Sr4CeY3Fe2(Cu2O9)2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.71–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.99 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.73–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.10 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.48 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.64 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.50 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.60 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is three shorter (1.93 Å) and two longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.97 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.97 Å) Cu–O bond length. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.13 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.13 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu+2.25+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Cu+2.25+ atom to form distorted OSr4FeCu octahedra that share corners with nine OSr4Cu2 octahedra, edges with four equivalent OSr4FeCu octahedra, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Cu+2.25+ atom to form a mixture of distorted corner and edge-sharing OSr4FeCu octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.25+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with six OY4 tetrahedra, edges with two equivalent OSr2Y2Cu2 octahedra, and an edgeedge with one OY4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OSr2Y2Cu2 octahedra, corners with four equivalent OY4 tetrahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the fourteenth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with four equivalent OY4 tetrahedra, an edgeedge with one OSr2Y2Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. In the sixteenth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+2.25+ atoms to form distorted OSr4Cu2 octahedra that share corners with ten OSr4Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr4FeCu octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cu+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeBO4 by Materials Project

Li2FeBO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.47 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five BO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, and an edgeedge with one FeO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.50 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with two equivalent BO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.48–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and corners with two equivalent FeO4 trigonal pyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V2Fe5O12 by Materials Project

Li5V2Fe5O12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three 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 VO6 octahedra, corners with three FeO6 octahedra, edges with two VO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.26 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 VO6 octahedra, corners with three FeO6 octahedra, edges with two VO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.13–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 1.93–2.02 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. There are four 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, corners with four LiO6 octahedra, edges with three equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, corners with three FeO6 octahedra, edges with two VO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Fe–O bond distances ranging from 2.13–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 2.14–2.17 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with three equivalent VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one V2+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi3VFe2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the second O2- site, O2- is bonded to two Li1+, one V2+, and three Fe3+ atoms to form a mixture of corner and edge-sharing OLi2VFe3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+, one V2+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi3VFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to two Li1+, one V2+, and three Fe3+ atoms to form a mixture of corner and edge-sharing OLi2VFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded to three Li1+, one V2+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi3VFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to two Li1+, one V2+, and three Fe3+ atoms to form a mixture of corner and edge-sharing OLi2VFe3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na12Ca3Fe2(SiO3)12 by Materials Project

Na12Ca3Fe2(Si6O18)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.91 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with three NaO8 hexagonal bipyramids, a cornercorner with one SiO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, an edgeedge with one CaO6 octahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one NaO6 pentagonal pyramid, edges with five SiO4 tetrahedra, and a faceface with one CaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.29–2.84 Å. In the third 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 2.33–2.66 Å. In the fourth Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one SiO4 tetrahedra, edges with three NaO8 hexagonal bipyramids, an edgeedge with one CaO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five SiO4 tetrahedra, and a faceface with one CaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.78 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.97 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.67–2.74 Å. In the seventh Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two SiO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, edges with four SiO4 tetrahedra, and faces with two CaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with six SiO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, faces with two equivalent NaO8 hexagonal bipyramids, and a faceface with one FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SiO4 tetrahedra, a faceface with one NaO8 hexagonal bipyramid, and a faceface with one FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.48 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, faces with three NaO8 hexagonal bipyramids, and a faceface with one FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.47 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 SiO4 tetrahedra, edges with four NaO8 hexagonal bipyramids, and faces with two CaO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, an edgeedge with one NaO6 pentagonal pyramid, and a faceface with one CaO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.16 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.59–1.68 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 CaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two equivalent SiO4 tetrahedra, and edges with four NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one FeO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one FeO6 octahedra, corners with two equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with four NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two SiO4 tetrahedra, and edges with three NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one FeO6 octahedra, corners with two CaO6 octahedra, corners with two SiO4 tetrahedra, and edges with two NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two CaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two SiO4 tetrahedra, and edges with two NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two SiO4 tetrahedra, an edgeedge with one NaO8 hexagonal bipyramid, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ca2+, one Fe3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one Si4+ atom to form distorted corner-sharing ONa3Si tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ca2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, one Fe3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ca2+, one Fe3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Fe3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ca2+, one Fe3+, and one Si4+ atom.

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