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DOE OSTI2020

Materials Data on Li3Al(FeO3)2 by Materials Project

Li3Al(FeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent AlO5 trigonal bipyramids, corners with three LiO5 trigonal bipyramids, corners with three FeO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two FeO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three LiO5 trigonal bipyramids, corners with five FeO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one AlO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, corners with four LiO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two FeO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.20 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 four LiO5 trigonal bipyramids, corners with four equivalent AlO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.82–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one AlO5 trigonal bipyramid, corners with seven LiO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.04 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with three LiO5 trigonal bipyramids, corners with five FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.80–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form OLi2AlFe2 trigonal bipyramids that share corners with eight OLi4Fe trigonal bipyramids and edges with six OLi2AlFe2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form OLi2AlFe2 trigonal bipyramids that share corners with eight OLi4Fe trigonal bipyramids and edges with six OLi2AlFe2 trigonal bipyramids. In the third O2- site, O2- is bonded to four Li1+ and one Fe3+ atom to form a mixture of edge and corner-sharing OLi4Fe trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3AlFe trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr(FeO3)2 by Materials Project

Li2Cr(FeO3)2 crystallizes in the triclinic P-1 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 CrO6 octahedra, corners with five FeO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five FeO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.13–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four CrO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 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 LiO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cr4+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi2CrFe2 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cr4+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi2CrFe2 square pyramids. In the third O2- site, O2- is bonded to two Li1+, one Cr4+, and two Fe3+ atoms to form a mixture of corner and edge-sharing OLi2CrFe2 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two Cr4+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi2Cr2Fe square pyramids. In the fifth O2- site, O2- is bonded to two Li1+, two Cr4+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi2Cr2Fe square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Fe3+ atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+, two equivalent Cr4+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi2Cr2Fe square pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Fe3+ atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Fe3+ atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11(FeO3)4 by Materials Project

Li11(FeO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form corner-sharing LiO4 tetrahedra. There are one shorter (1.98 Å) and three longer (2.02 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.32 Å. In the third Li site, Li is bonded to four O atoms to form corner-sharing LiO4 tetrahedra. There are one shorter (1.98 Å) and three longer (2.02 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are three shorter (1.93 Å) and one longer (2.34 Å) Li–O bond lengths. In the sixth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.28 Å. In the seventh Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.30 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the ninth Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the tenth Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.43 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are three shorter (1.92 Å) and one longer (2.32 Å) Li–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.83–1.94 Å. In the second Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.84–1.94 Å. In the third Fe site, Fe is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.78 Å) and two longer (1.96 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.83–1.94 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share corners with two equivalent OLi3Fe tetrahedra, corners with four OLi4Fe trigonal bipyramids, edges with three OLi4Fe2 octahedra, and an edgeedge with one OLi4Fe trigonal bipyramid. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the third O site, O is bonded to three Li and one Fe atom to form OLi3Fe tetrahedra that share corners with three OLi3Fe tetrahedra, corners with four OLi4Fe trigonal bipyramids, and an edgeedge with one OLi4Fe2 octahedra. In the fourth O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share a cornercorner with one OLi4Fe2 octahedra, corners with two equivalent OLi3Fe tetrahedra, corners with four OLi4Fe trigonal bipyramids, edges with two equivalent OLi4Fe2 octahedra, and an edgeedge with one OLi4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the fifth O site, O is bonded to four Li and two Fe atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent OLi4Fe2 octahedra, a cornercorner with one OLi3Fe tetrahedra, a cornercorner with one OLi4Fe trigonal bipyramid, an edgeedge with one OLi3Fe tetrahedra, and edges with five OLi4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the sixth O site, O is bonded to three Li and one Fe atom to form OLi3Fe tetrahedra that share a cornercorner with one OLi4Fe2 octahedra, corners with three OLi3Fe tetrahedra, and corners with four OLi4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the seventh O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the eighth O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share corners with six OLi4Fe trigonal bipyramids, edges with three OLi4Fe2 octahedra, and an edgeedge with one OLi4Fe trigonal bipyramid. In the ninth O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share corners with two equivalent OLi3Fe tetrahedra, corners with four OLi4Fe trigonal bipyramids, an edgeedge with one OLi4Fe2 octahedra, and an edgeedge with one OLi4Fe trigonal bipyramid. In the tenth O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share a cornercorner with one OLi4Fe2 octahedra, corners with six OLi4Fe trigonal bipyramids, edges with two equivalent OLi4Fe2 octahedra, and an edgeedge with one OLi4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the eleventh O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share a cornercorner with one OLi4Fe2 octahedra, corners with two equivalent OLi3Fe tetrahedra, corners with four OLi4Fe trigonal bipyramids, and an edgeedge with one OLi4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the twelfth O site, O is bonded to four Li and two Fe atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent OLi4Fe2 octahedra, corners with two OLi4Fe trigonal bipyramids, and edges with six OLi4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(FeO3)2 by Materials Project

Pr(FeO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Pr–O bond distances ranging from 2.47–3.07 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and two equivalent Fe atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and two equivalent Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pr and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Pr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb2(FeO3)4 by Materials Project

BaNb2(FeO3)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (3.19 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent FeO6 octahedra and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Nb–O bond distances ranging from 1.93–2.14 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, one Nb5+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OBaNbFe2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Nb5+, and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Sm(FeO3)8 by Materials Project

SmLa7(FeO3)8 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve equivalent O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sm–O bond lengths are 2.78 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All La–O bond lengths are 2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.81 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All La–O bond lengths are 2.79 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.97 Å) and three longer (1.98 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7(FeO3)8 by Materials Project

BaSr7(FeO3)8 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ba–O bond lengths are 2.83 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.79 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.78 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sr–O bond lengths are 2.77 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six 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 is three shorter (1.96 Å) and three longer (1.98 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OBaSr3Fe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(FeO3)4 by Materials Project

Sr3Ca(FeO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.76 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sr–O bond lengths are 2.75 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.75 Å) Ca–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty OSr3CaFe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr(FeO3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGd2(FeO3)3 by Materials Project

SrGd2(FeO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.76 Å) and six longer (2.85 Å) Sr–O bond lengths. Gd is bonded to twelve O atoms to form GdO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent GdO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent GdO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.55–2.85 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is three shorter (1.93 Å) and three longer (1.97 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–O bond lengths are 1.95 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Sr, three equivalent Gd, and two Fe atoms to form a mixture of distorted edge, corner, and face-sharing OSrGd3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Gd, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa2(FeO3)3 by Materials Project

SrLa2(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.42–3.09 Å. In the second La site, La is bonded in a 12-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.41–3.11 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are four shorter (1.99 Å) and two longer (2.02 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.02 Å. In the third Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the fourth Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Fe–O bond distances ranging from 1.99–2.01 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two La, and two Fe atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to one La and two Fe atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Sr, three equivalent La, and two Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two La, and two Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Sr, one La, and two Fe atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to one Sr, three equivalent La, and two Fe atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to one Sr, three equivalent La, and two Fe atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Sr, three equivalent La, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSc(FeO3)2 by Materials Project

LuSc(FeO3)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.46 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.50 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.25–2.45 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.17–2.51 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent FeO5 trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.17–2.35 Å. In the third Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share corners with three equivalent FeO5 trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.18–2.31 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 a cornercorner with one ScO7 pentagonal bipyramid, corners with six equivalent FeO5 trigonal bipyramids, and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one ScO7 pentagonal bipyramid, corners with six equivalent FeO5 trigonal bipyramids, and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Fe3+ atoms to form distorted OLuFe3 trigonal pyramids that share corners with six OLu2ScFe tetrahedra, corners with six OLuFe3 trigonal pyramids, and edges with three equivalent OLu2ScFe tetrahedra. In the second O2- site, O2- is bonded to one Lu3+ and three equivalent Fe3+ atoms to form distorted OLuFe3 trigonal pyramids that share corners with six OLu2ScFe tetrahedra, corners with six OLuFe3 trigonal pyramids, and edges with three equivalent OLu2ScFe tetrahedra. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Fe3+ atoms to form distorted OLuFe3 trigonal pyramids that share corners with six OLu2ScFe tetrahedra, corners with six OScFe3 trigonal pyramids, and edges with three equivalent OLuSc2Fe tetrahedra. In the fourth O2- site, O2- is bonded to one Sc3+ and three equivalent Fe3+ atoms to form distorted OScFe3 trigonal pyramids that share corners with six OLu2ScFe tetrahedra, corners with six OScFe3 trigonal pyramids, and edges with three equivalent OLuSc2Fe tetrahedra. In the fifth O2- site, O2- is bonded to two Lu3+, one Sc3+, and one Fe3+ atom to form OLu2ScFe tetrahedra that share corners with ten OLu2ScFe tetrahedra, corners with two OScFe3 trigonal pyramids, edges with three equivalent OLu2ScFe tetrahedra, and edges with two OLuFe3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Lu3+, two Sc3+, and one Fe3+ atom to form OLuSc2Fe tetrahedra that share corners with ten OLuSc2Fe tetrahedra, corners with two OScFe3 trigonal pyramids, edges with three equivalent OLuSc2Fe tetrahedra, and edges with two OLuFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Sc3+ and three equivalent Fe3+ atoms to form distorted OScFe3 trigonal pyramids that share corners with six OLu2ScFe tetrahedra, corners with six OLuFe3 trigonal pyramids, and edges with three equivalent OLu2ScFe tetrahedra. In the eighth O2- site, O2- is bonded to one Sc3+ and three equivalent Fe3+ atoms to form distorted OScFe3 trigonal pyramids that share corners with six OLu2ScFe tetrahedra, corners with six OLuFe3 trigonal pyramids, and edges with three equivalent OLuSc2Fe tetrahedra. In the ninth O2- site, O2- is bonded to two Lu3+, one Sc3+, and one Fe3+ atom to form OLu2ScFe tetrahedra that share corners with ten OLu2ScFe tetrahedra, corners with four OLuFe3 trigonal pyramids, edges with three equivalent OLu2ScFe tetrahedra, and an edgeedge with one OScFe3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Lu3+, two Sc3+, and one Fe3+ atom to form distorted OLuSc2Fe tetrahedra that share corners with ten OLu2ScFe tetrahedra, corners with four OLuFe3 trigonal pyramids, edges with three equivalent OLuSc2Fe tetrahedra, and an edgeedge with one OScFe3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa2(FeO3)3 by Materials Project

CaLa2(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.43–2.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the second O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two Fe atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Gd(FeO3)3 by Materials Project

Sr2Gd(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.05 Å. Gd is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Gd, and two equivalent Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three equivalent Sr and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one Gd, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr and two Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Gd, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y(FeO3)4 by Materials Project

Gd3Y(FeO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.74 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.74 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.75 Å. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are four shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Y3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Y3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Gd3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Y3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Gd3+, one Y3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OGdYFe2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Gd3+, one Y3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OGdYFe2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Sm(FeO3)4 by Materials Project

SmLa3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.72 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.78 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.79 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLaSmFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLaSmFe2 tetrahedra. In the seventh O2- site, O2- is bonded to two La3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two La3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Pr(FeO3)3 by Materials Project

Sr2Pr(FeO3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.11 Å. Pr is bonded to twelve O atoms to form distorted PrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent PrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.51–3.02 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent PrO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–14°. There is two shorter (1.96 Å) and four longer (1.98 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent PrO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent Pr, and two Fe atoms. In the third O site, O is bonded in a 2-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the fifth O site, O is bonded to three equivalent Sr, one Pr, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3PrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent Pr, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPr(FeO3)2 by Materials Project

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

36 MATERIALS SCIENCE↗