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DOE OSTI2020

Materials Data on DyY(FeO3)2 by Materials Project

DyY(FeO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.75 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.76 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. 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 in a 5-coordinate geometry to one Dy3+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Dy3+, one Y3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Fe3+ atoms to form distorted corner-sharing ODy2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdY3(FeO3)4 by Materials Project

GdY3(FeO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.74 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.74 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.72 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 35–38°. 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 35–38°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Y3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Y3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two 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 Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4(FeO3)5 by Materials Project

BaSr4(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) Sr–O bond lengths. There are three 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 four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two equivalent Fe atoms to form distorted OBa4Fe2 octahedra that share corners with twenty OBa4Fe2 octahedra, edges with four equivalent OBa4Fe2 octahedra, and faces with eight equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with eighteen OSr4Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPr3(FeO3)4 by Materials Project

SrPr3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.08 Å. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.82 Å. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.74 Å. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.70 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 20–27°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 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 20–27°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr+3.33+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr+3.33+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr+3.33+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr+3.33+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr+3.33+, and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr+3.33+, and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr(FeO3)5 by Materials Project

Ba4Sr(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.89 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.86 Å) Ba–O bond lengths. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.84 Å) Sr–O bond lengths. There are three 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 four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Fe atoms. In the second O site, O is bonded to four equivalent Ba and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to four equivalent Ba and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded to four Ba and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded to four equivalent Ba and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr(FeO3)2 by Materials Project

BaSr(FeO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.87 Å) Ba–O bond lengths. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.81 Å) Sr–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Fe atoms. In the second O site, O is bonded to four equivalent Ba and two equivalent Fe atoms to form distorted OBa4Fe2 octahedra that share corners with twenty OBa4Fe2 octahedra, edges with four equivalent OBa4Fe2 octahedra, and faces with eight equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with eighteen OBa4Fe2 octahedra, edges with four equivalent OBa2Sr2Fe2 octahedra, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa3(FeO3)4 by Materials Project

CaLa3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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 2.37–2.83 Å. There are three 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 2.41–2.81 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 2.41–2.80 Å. In the third 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 2.41–2.76 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 22–28°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 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 22–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the second O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three La and two Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La(FeO3)3 by Materials Project

Ba2La(FeO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are nine shorter (2.82 Å) and three longer (2.90 Å) Ba–O bond lengths. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.71 Å) and six longer (2.82 Å) La–O bond lengths. There are two inequivalent Fe sites. In the first 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 LaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Fe–O bond lengths are 2.00 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Fe–O bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Ba, one La, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa3LaFe2 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 Ba, two equivalent La, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(FeO3)4 by Materials Project

Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.17 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. Ca is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.66 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 and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Sr, one Ca, and two Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Sr and two Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ca, and two equivalent Fe atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one Ca, and two equivalent Fe atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa(FeO3)2 by Materials Project

SrLa(FeO3)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.00 Å. La is bonded in a 12-coordinate geometry to nine O atoms. There are three shorter (2.47 Å) and six longer (2.78 Å) La–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–19°. There is three shorter (1.98 Å) and three longer (1.99 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two equivalent La, and two equivalent Fe atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(FeO3)2 by Materials Project

Li3(FeO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Li–O bond distances ranging from 2.01–2.34 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 LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There is four shorter (1.92 Å) and two longer (1.94 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There is four shorter (1.94 Å) and two longer (1.97 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the second O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the third O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdY(FeO3)2 by Materials Project

GdY(FeO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.76 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. 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 in a 5-coordinate geometry to one Gd3+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Gd3+, one Y3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5(FeO3)4 by Materials Project

Mn5(FeO3)4 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.40+ sites. In the first Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Mn–O bond distances ranging from 2.07–2.11 Å. In the second Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mn–O bond distances ranging from 2.06–2.10 Å. In the third Mn+2.40+ site, Mn+2.40+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mn–O bond distances ranging from 2.06–2.10 Å. In the fourth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the fifth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. In the sixth Mn+2.40+ site, Mn+2.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.25 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 six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are five shorter (2.06 Å) and one longer (2.07 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are two shorter (2.04 Å) and four longer (2.08 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.40+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+2.40+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+2.40+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+2.40+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form distorted corner-sharing OMn2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 tetrahedra. In the ninth O2- site, O2- is bonded to two Mn+2.40+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMn2Fe2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+2.40+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn+2.40+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn+2.40+ and three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPr3(FeO3)4 by Materials Project

CaPr3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.76 Å. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.75 Å. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.69 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 25–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.04 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 25–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr+3.33+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr+3.33+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr+3.33+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr+3.33+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, one Pr+3.33+, and two equivalent Fe3+ atoms to form distorted corner-sharing OCaPrFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Pr+3.33+, and two equivalent Fe3+ atoms to form distorted corner-sharing OCaPrFe2 tetrahedra. In the seventh O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSm3(FeO3)4 by Materials Project

Sm3La(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.78 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.72 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.71 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.78 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 30–34°. 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 28–34°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sm3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one 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 Sm3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OSm2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two Sm3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OSm2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La(FeO3)3 by Materials Project

Sr2La(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 three equivalent LaO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.81 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.72 Å) and six longer (2.77 Å) La–O bond lengths. There are two inequivalent Fe sites. In the first 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 LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Fe–O bond lengths are 1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Sr, one La, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3LaFe2 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 La, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa(FeO3)2 by Materials Project

BaLa(FeO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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 BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ba–O bond lengths are 2.81 Å. La is bonded to twelve equivalent O atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All La–O bond lengths are 2.81 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.99 Å. O is bonded to two equivalent Ba, two equivalent La, and two equivalent Fe atoms to form a mixture of distorted edge, corner, and face-sharing OBa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNd(FeO3)2 by Materials Project

BaNd(FeO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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 BaO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ba–O bond lengths are 2.80 Å. Nd is bonded to twelve equivalent O atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Nd–O bond lengths are 2.80 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.98 Å. O is bonded to two equivalent Ba, two equivalent Nd, and two equivalent Fe atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗