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DOE OSTI2020

Materials Data on Sm5Mg by Materials Project

MgSm5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Sm atoms to form MgSm12 cuboctahedra that share corners with six equivalent MgSm12 cuboctahedra, corners with twelve equivalent SmSm9Mg3 cuboctahedra, edges with six equivalent MgSm12 cuboctahedra, edges with twelve SmSm10Mg2 cuboctahedra, and faces with twenty SmSm10Mg2 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.61 Å) Mg–Sm bond lengths. There are six inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Mg and ten Sm atoms to form distorted SmSm10Mg2 cuboctahedra that share corners with eighteen SmSm10Mg2 cuboctahedra, edges with four equivalent MgSm12 cuboctahedra, edges with fourteen SmSm10Mg2 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with sixteen SmSm10Mg2 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.51–3.75 Å. In the second Sm site, Sm is bonded to two equivalent Mg and ten Sm atoms to form distorted SmSm10Mg2 cuboctahedra that share corners with eighteen SmSm10Mg2 cuboctahedra, edges with four equivalent MgSm12 cuboctahedra, edges with fourteen SmSm10Mg2 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with sixteen SmSm10Mg2 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.51–3.75 Å. In the third Sm site, Sm is bonded to two equivalent Mg and ten Sm atoms to form distorted SmSm10Mg2 cuboctahedra that share corners with eighteen SmSm10Mg2 cuboctahedra, edges with four equivalent MgSm12 cuboctahedra, edges with fourteen SmSm10Mg2 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with sixteen SmSm10Mg2 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.51–3.75 Å. In the fourth Sm site, Sm is bonded to three equivalent Mg and nine Sm atoms to form SmSm9Mg3 cuboctahedra that share corners with six equivalent MgSm12 cuboctahedra, corners with twelve equivalent SmSm9Mg3 cuboctahedra, edges with eighteen SmSm10Mg2 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with sixteen SmSm10Mg2 cuboctahedra. There are one shorter (3.57 Å) and three longer (3.61 Å) Sm–Sm bond lengths. In the fifth Sm site, Sm is bonded to two equivalent Mg and ten Sm atoms to form distorted SmSm10Mg2 cuboctahedra that share corners with eighteen SmSm10Mg2 cuboctahedra, edges with four equivalent MgSm12 cuboctahedra, edges with fourteen SmSm9Mg3 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with sixteen SmSm10Mg2 cuboctahedra. There are two shorter (3.55 Å) and one longer (3.75 Å) Sm–Sm bond lengths. In the sixth Sm site, Sm is bonded to two equivalent Mg and ten Sm atoms to form distorted SmSm10Mg2 cuboctahedra that share corners with eighteen SmSm10Mg2 cuboctahedra, edges with four equivalent MgSm12 cuboctahedra, edges with fourteen SmSm10Mg2 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with sixteen SmSm10Mg2 cuboctahedra. Both Sm–Mg bond lengths are 3.51 Å. There are a spread of Sm–Sm bond distances ranging from 3.51–3.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(Zr3Te4)4 by Materials Project

Rb(Zr3Te4)4 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.11 Å. There are eight inequivalent Zr+2.58+ sites. In the first Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.90–3.06 Å. In the second Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.90–3.04 Å. In the third Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.06 Å. In the fourth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.10 Å. In the fifth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the sixth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the seventh Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.91–3.00 Å. In the eighth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.91–3.00 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Rb1+ and four Zr+2.58+ atoms. In the fifth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the sixth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the tenth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the eleventh Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the twelfth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NbFeO6 by Materials Project

Ba2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 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 twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four FeO6 octahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.87–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.83–3.15 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Nb–O bond lengths are 2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.00 Å) and three longer (2.05 Å) Nb–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Fe–O bond lengths are 2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.00 Å) and three longer (2.12 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nb5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7MgTiMn7O24 by Materials Project

Ca7MgTiMn7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent MgO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent MgO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.71 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.70 Å. Mg2+ is bonded to twelve O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.67–2.69 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.92 Å) and three longer (1.93 Å) Ti–O bond length. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.90 Å) and one longer (1.91 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.88–1.91 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.90 Å) and three longer (1.91 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one Mg2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one Mg2+, and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one Mg2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Ti7MnO24 by Materials Project

BaSr7Ti7MnO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.85 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.80 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 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 (1.97 Å) and three longer (1.99 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 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 (1.94 Å) and three longer (1.96 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa7TiMn7O24 by Materials Project

SrCa7TiMn7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.75 Å. There are three 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 equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.73 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.73 Å. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.72 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.93 Å) and three longer (1.95 Å) Ti–O bond length. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.91 Å) and three longer (1.92 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.89–1.92 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.91 Å) and three longer (1.92 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Ti4+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa7V7CrO24 by Materials Project

KNa7V7CrO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven VO6 octahedra. There are nine shorter (2.70 Å) and three longer (2.71 Å) K–O bond lengths. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven VO6 octahedra. There are seven shorter (2.68 Å) and five longer (2.69 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.65–2.69 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven VO6 octahedra. There are nine shorter (2.67 Å) and three longer (2.68 Å) Na–O bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.86–1.91 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.88–1.91 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.89 Å) and three longer (1.90 Å) V–O bond length. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.92 Å) and three longer (1.94 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V5+, and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V5+, and one Cr5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr(CuO3)4 by Materials Project

Ba3Sr(CuO3)4 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, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.90 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.91 Å) Ba–O bond lengths. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are four shorter (2.76 Å) and eight longer (2.77 Å) Sr–O bond lengths. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are four shorter (2.00 Å) and two longer (2.01 Å) Cu–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to three Ba, one Sr, and two equivalent Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with twenty-two OBa3SrCu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twenty-two OBa3SrCu2 octahedra, edges with four equivalent OBa2Sr2Cu2 octahedra, and faces with eight OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to four Ba and two equivalent Cu atoms to form distorted OBa4Cu2 octahedra that share corners with twenty-two OBa3SrCu2 octahedra, edges with four equivalent OBa4Cu2 octahedra, and faces with eight OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmTiV7O24 by Materials Project

SmLa7TiV7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.73–2.83 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, a faceface with one TiO6 octahedra, and faces with seven VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.84 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, a faceface with one TiO6 octahedra, and faces with seven VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.85 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent VO6 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 (1.94 Å) and three longer (1.95 Å) Ti–O bond length. There are three inequivalent V+2.86+ sites. In the first V+2.86+ site, V+2.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All V–O bond lengths are 1.97 Å. In the second V+2.86+ site, V+2.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.99–2.03 Å. In the third V+2.86+ site, V+2.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.86+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.86+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.86+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.86+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.86+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaTi7MnO24 by Materials Project

Sr7CaTi7MnO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.79 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.79 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.74–2.77 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (1.97 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mn–O bond lengths are 1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7MgMn7FeO24 by Materials Project

Ca7MgMn7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent MgO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. All Ca–O bond lengths are 2.69 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent MgO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are eight shorter (2.69 Å) and four longer (2.72 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. All Ca–O bond lengths are 2.70 Å. Mg2+ is bonded to twelve O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. All Mg–O bond lengths are 2.67 Å. There are three inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.87–1.91 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.90 Å) and one longer (1.91 Å) Mn–O bond length. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.90 Å) and three longer (1.91 Å) Mn–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one MgO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.93 Å) and three longer (1.94 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one Mg2+, one Mn+4.14+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one Mg2+, and two Mn+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one Mg2+, and two Mn+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Mn+4.14+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmV7CrO24 by Materials Project

SmLa7V7CrO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.73–2.81 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, a faceface with one CrO6 octahedra, and faces with seven VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.84 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, a faceface with one CrO6 octahedra, and faces with seven VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.86 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one CrO6 octahedra, and faces with seven VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.82 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 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 two shorter (1.97 Å) and four longer (1.99 Å) V–O bond length. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All V–O bond lengths are 1.99 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.96–2.01 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cr–O bond lengths are 1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V3+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa7Mn7FeO24 by Materials Project

SrCa7Mn7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are nine shorter (2.73 Å) and three longer (2.74 Å) Sr–O bond lengths. There are three 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 equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are four shorter (2.67 Å) and eight longer (2.70 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.71 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. All Ca–O bond lengths are 2.70 Å. There are three inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.88–1.92 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.90–1.92 Å. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mn–O bond lengths are 1.91 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.93 Å) and three longer (1.94 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Mn+4.14+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn+4.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, one Mn+4.14+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two Mn+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmMn7CuO24 by Materials Project

SmLa7Mn7CuO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.71–2.80 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, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.81 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, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.75–2.82 Å. There are three inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 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 (1.98 Å) and three longer (1.99 Å) Mn–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn+3.14+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.14+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn+3.14+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Mn+3.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Mn+3.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmMnFe7O24 by Materials Project

SmLa7MnFe7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.75–2.79 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, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are three shorter (2.78 Å) and nine longer (2.79 Å) La–O bond lengths. 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, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. Mn3+ is bonded to six O2- atoms to form MnO6 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 (1.98 Å) and three longer (1.99 Å) Mn–O bond length. 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 six 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. In the second Fe3+ site, 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. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four 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 are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn3+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmMn7FeO24 by Materials Project

SmLa7Mn7FeO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.76–2.78 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, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.80 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, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.81 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 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) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mn–O bond lengths are 1.99 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 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 (1.96 Å) and three longer (1.97 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2MnRuO6 by Materials Project

Ba2MnRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m 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 nine BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent MnO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ba–O bond distances ranging from 2.86–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Ba–O bond distances ranging from 2.92–3.05 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.04 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (2.08 Å) and two longer (2.20 Å) Mn–O bond lengths. There are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ru–O bond distances ranging from 1.91–2.08 Å. In the second Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.99 Å) and two longer (2.03 Å) Ru–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mn2+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Mn2+, and one Ru6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mn2+, and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn2+, and one Ru6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn2+, and one Ru6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn2+, and one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La2MgTi3O12 by Materials Project

Ba2MgLa2Ti3O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one MgO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.90 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.05 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.85 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Ti–O bond lengths are 1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.91 Å) and three longer (2.05 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Mg2+, three equivalent La3+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one La3+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗