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DOE OSTI2020

Materials Data on Sr7CaTi3Mn5O24 by Materials Project

Sr7CaTi3Mn5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 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 SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. In the third 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, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.77 Å. There are two 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 TiO6 octahedra, corners with four MnO6 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 1.95–1.98 Å. In the second 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 1.95–1.97 Å. There are four 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 CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.96 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 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 is five shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 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 Mn–O bond distances ranging from 1.92–1.96 Å. In the fourth 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 CaO12 cuboctahedra, and faces with seven SrO12 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. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaMn3Fe5O24 by Materials Project

Sr7CaMn3Fe5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 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 SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.79 Å. In the third 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, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are seven shorter (2.76 Å) and five longer (2.77 Å) Sr–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.73–2.75 Å. There are two inequivalent Mn+5.67+ sites. In the first Mn+5.67+ site, Mn+5.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 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 Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn+5.67+ site, Mn+5.67+ 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 CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 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 five shorter (1.94 Å) and one longer (1.95 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 two equivalent FeO6 octahedra, corners with four equivalent MnO6 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 four shorter (1.97 Å) and two 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 FeO6 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 Fe–O bond distances ranging from 1.95–1.98 Å. In the fourth 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 CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+5.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+5.67+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+5.67+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+5.67+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmMn5(FeO8)3 by Materials Project

SmLa7Mn5(FeO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.71–2.79 Å. There are five 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 LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.80 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, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.82 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.81 Å. In the fifth 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, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.80 Å. There are four 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 (1.95 Å) and three longer (1.96 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 two equivalent FeO6 octahedra, corners with four 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 1.90–1.96 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.90 Å) and two longer (1.95 Å) Mn–O bond length. In the fourth 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 1.95–1.98 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with 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 1.91–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, 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 1.99–2.02 Å. There are fourteen 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+, one Mn3+, and one Fe3+ atom. 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 four La3+ and two Mn3+ 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. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Mn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn3+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4MoW7O24 by Materials Project

K4Na4W7MoO24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven WO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.88 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.87 Å. There are five inequivalent W+4.86+ sites. In the first W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 2.05–2.11 Å. In the second W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–2.06 Å. In the third W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.97–2.05 Å. In the fourth W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. In the fifth W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–2.04 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.06 Å) and five longer (2.10 Å) Mo–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two W+4.86+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK2Na2W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.86+ atoms. In the third O2- site, O2- is bonded to four equivalent K1+ and two W+4.86+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK4W2 octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.86+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+, one W+4.86+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twenty-two OK4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixth O2- site, O2- is bonded to four equivalent Na1+, one W+4.86+, and one Mo6+ atom to form a mixture of distorted face and corner-sharing ONa4MoW octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.86+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.86+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.86+ atoms to form distorted OK2Na2W2 octahedra that share corners with eighteen OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with seven OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.86+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with seven OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa3V2(MoO6)2 by Materials Project

KNa3V2(MoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with four VO6 octahedra, and faces with four MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.71–2.84 Å. 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 NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four VO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.95 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with four VO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.54–2.93 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four VO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.57–2.93 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of V–O bond distances ranging from 1.74–2.24 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.92 Å) and one longer (1.93 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.02 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mo–O bond distances ranging from 1.89–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one V4+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V4+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two V4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmMn3Fe5O24 by Materials Project

SmLa7Mn3Fe5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.78 Å) Sm–O bond lengths. There are five 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 LaO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.80 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, faces with three MnO6 octahedra, and faces with five FeO6 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 four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.81 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.80 Å) La–O bond lengths. In the fifth 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, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. There are two 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 four shorter (1.97 Å) and two 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 two equivalent MnO6 octahedra, corners with four 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 Mn–O bond distances ranging from 1.97–2.00 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent 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 is four shorter (1.97 Å) and two 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 two equivalent MnO6 octahedra, corners with four 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 1.96–1.98 Å. In the third 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 are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four 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 Fe–O bond distances ranging from 1.95–1.97 Å. There are fourteen 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+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four 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 Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn3+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn3+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaTi5Mn3O24 by Materials Project

Sr7CaTi5Mn3O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 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, faces with three MnO6 octahedra, and faces with five 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 four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.79 Å. There are four 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 TiO6 octahedra, corners with four equivalent MnO6 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 1.94–1.99 Å. In the second 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 1.95–1.98 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four 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 1.96–1.98 Å. In the fourth 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. There are two inequivalent Mn4+ sites. In the first 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 CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are fourteen 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+, one Ti4+, and one Mn4+ atom. 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+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCoNi2 by Materials Project

TiCoNi2 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Co and six Ni atoms to form TiCo6Ni6 cuboctahedra that share corners with twelve TiCo6Ni6 cuboctahedra, edges with eight CoTi4Co4Ni4 cuboctahedra, edges with sixteen NiTi4Co2Ni6 cuboctahedra, faces with six equivalent TiCo4Ni8 cuboctahedra, faces with six CoTi4Co4Ni4 cuboctahedra, and faces with six NiTi4Co3Ni5 cuboctahedra. There are four shorter (2.54 Å) and two longer (2.55 Å) Ti–Co bond lengths. All Ti–Ni bond lengths are 2.54 Å. In the second Ti site, Ti is bonded to two equivalent Co and ten Ni atoms to form TiCo2Ni10 cuboctahedra that share corners with twelve TiCo6Ni6 cuboctahedra, edges with eight CoTi4Co4Ni4 cuboctahedra, edges with sixteen NiTi4Co2Ni6 cuboctahedra, faces with two equivalent CoTi4Ni8 cuboctahedra, faces with six equivalent TiCo4Ni8 cuboctahedra, and faces with ten NiTi4Co2Ni6 cuboctahedra. Both Ti–Co bond lengths are 2.54 Å. There are eight shorter (2.54 Å) and two longer (2.55 Å) Ti–Ni bond lengths. In the third Ti site, Ti is bonded to four Co and eight Ni atoms to form TiCo4Ni8 cuboctahedra that share corners with six equivalent TiCo4Ni8 cuboctahedra, corners with twelve NiTi4Co3Ni5 cuboctahedra, edges with eight CoTi4Co4Ni4 cuboctahedra, edges with ten NiTi4Co2Ni6 cuboctahedra, faces with four CoTi4Co4Ni4 cuboctahedra, faces with eight TiCo6Ni6 cuboctahedra, and faces with eight NiTi4Co2Ni6 cuboctahedra. There are three shorter (2.55 Å) and one longer (2.59 Å) Ti–Co bond lengths. There are a spread of Ti–Ni bond distances ranging from 2.54–2.59 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four Ti, four equivalent Co, and four equivalent Ni atoms to form distorted CoTi4Co4Ni4 cuboctahedra that share corners with twelve CoTi4Co4Ni4 cuboctahedra, edges with four equivalent CoTi4Co4Ni4 cuboctahedra, edges with eight TiCo6Ni6 cuboctahedra, edges with twelve NiTi4Co2Ni6 cuboctahedra, faces with four TiCo6Ni6 cuboctahedra, faces with four equivalent CoTi4Co4Ni4 cuboctahedra, and faces with ten NiTi4Co3Ni5 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.64 Å) Co–Co bond lengths. All Co–Ni bond lengths are 2.53 Å. In the second Co site, Co is bonded to four Ti, four Co, and four Ni atoms to form distorted CoTi4Co4Ni4 cuboctahedra that share corners with six equivalent CoTi4Co4Ni4 cuboctahedra, corners with six equivalent NiTi4Co2Ni6 cuboctahedra, edges with six CoTi4Co4Ni4 cuboctahedra, edges with eight TiCo6Ni6 cuboctahedra, edges with ten NiTi4Co2Ni6 cuboctahedra, faces with four TiCo6Ni6 cuboctahedra, faces with four CoTi4Co4Ni4 cuboctahedra, and faces with ten NiTi4Co3Ni5 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.63 Å) Co–Co bond lengths. All Co–Ni bond lengths are 2.52 Å. In the third Co site, Co is bonded to four Ti and eight Ni atoms to form CoTi4Ni8 cuboctahedra that share corners with twelve CoTi4Co4Ni4 cuboctahedra, edges with four equivalent CoTi4Co4Ni4 cuboctahedra, edges with eight TiCo6Ni6 cuboctahedra, edges with twelve NiTi4Co2Ni6 cuboctahedra, faces with four TiCo2Ni10 cuboctahedra, and faces with fourteen NiTi4Co2Ni6 cuboctahedra. There are a spread of Co–Ni bond distances ranging from 2.46–2.63 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ti, two equivalent Co, and six Ni atoms to form distorted NiTi4Co2Ni6 cuboctahedra that share corners with six equivalent CoTi4Co4Ni4 cuboctahedra, corners with six equivalent NiTi4Co2Ni6 cuboctahedra, edges with six CoTi4Co4Ni4 cuboctahedra, edges with eight TiCo6Ni6 cuboctahedra, edges with ten NiTi4Co2Ni6 cuboctahedra, faces with two equivalent CoTi4Ni8 cuboctahedra, faces with four TiCo2Ni10 cuboctahedra, and faces with twelve NiTi4Co2Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.62 Å. In the second Ni site, Ni is bonded to four Ti, three Co, and five Ni atoms to form distorted NiTi4Co3Ni5 cuboctahedra that share corners with four equivalent TiCo4Ni8 cuboctahedra, corners with fourteen NiTi4Co2Ni6 cuboctahedra, edges with six TiCo6Ni6 cuboctahedra, edges with six CoTi4Co4Ni4 cuboctahedra, edges with six NiTi4Co2Ni6 cuboctahedra, faces with four TiCo6Ni6 cuboctahedra, faces with six CoTi4Co4Ni4 cuboctahedra, and faces with ten NiTi4Co2Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.55 Å. In the third Ni site, Ni is bonded to four Ti, two equivalent Co, and six Ni atoms to form distorted NiTi4Co2Ni6 cuboctahedra that share corners with four equivalent TiCo4Ni8 cuboctahedra, corners with fourteen NiTi4Co2Ni6 cuboctahedra, edges with four equivalent CoTi4Co4Ni4 cuboctahedra, edges with six TiCo6Ni6 cuboctahedra, edges with eight NiTi4Co2Ni6 cuboctahedra, faces with four TiCo6Ni6 cuboctahedra, faces with eight CoTi4Co4Ni4 cuboctahedra, and faces with eight NiTi4Co2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4NaNb5O15 by Materials Project

K4NaNb5O15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–3.13 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–3.07 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.73–3.07 Å. In the fifth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with eight KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–3.07 Å. In the sixth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–3.07 Å. In the seventh K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–3.07 Å. In the eighth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with eight KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.74–3.07 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–3.02 Å. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 1.88–2.29 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Nb–O bond distances ranging from 1.88–2.28 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Nb–O bond distances ranging from 1.88–2.28 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Nb–O bond distances ranging from 1.88–2.26 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.27 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Na1+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Na1+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, two equivalent Na1+, and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Cr3Fe31C4 by Materials Project

Sm4Cr3Fe31C4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to eight Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.39 Å. Both Sm–C bond lengths are 2.53 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.23 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.40 Å. There are one shorter (2.53 Å) and one longer (2.54 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.24 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.40 Å. Both Sm–C bond lengths are 2.53 Å. In the fourth Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.19 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.43 Å. There are one shorter (2.53 Å) and one longer (2.54 Å) Sm–C bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.15 Å. There are a spread of Cr–Fe bond distances ranging from 2.65–2.71 Å. In the second Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.65–2.71 Å. In the third Cr site, Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.32–2.75 Å. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with seven FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with seven FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. In the second Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2CrFe9 cuboctahedra, faces with seven FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.44 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with six FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with six FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the fourth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with eight FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2CrFe9 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.47 Å. In the fifth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with fourteen FeSm2CrFe9 cuboctahedra, edges with two FeSm3CrFe8 cuboctahedra, faces with ten FeSm2Cr2Fe8 cuboctahedra, and faces with four CSm2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.47 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the seventh Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with nine FeSm2CrFe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2CrFe9 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Fe–Fe bond distances ranging from 2.55–2.69 Å. In the eighth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, faces with seven FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of Fe–Fe bond distances ranging from 2.56–2.68 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.56 Å) and one longer (2.57 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.55 Å) and one longer (2.59 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.56 Å) and one longer (2.59 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. Both Fe–Fe bond lengths are 2.56 Å. The Fe–C bond length is 1.91 Å. In the thirteenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with ten FeSm2CrFe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, faces with seven FeSm2Cr2Fe8 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.55–2.68 Å. In the fourteenth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with nine FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Fe–Fe bond distances ranging from 2.56–2.69 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.92 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the eighteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.46 Å. The Fe–C bond length is 1.84 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.83 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.85 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.48 Å. The Fe–C bond length is 1.85 Å. In the twenty-third Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with seven FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.69 Å. In the twenty-fourth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–C bond length is 1.84 Å. In the twenty-sixth Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–C bond length is 1.85 Å. In the twenty-seventh Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. In the twenty-eighth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with seven FeSm2CrFe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with seven FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. The Fe–Fe bond length is 2.69 Å. In the twenty-ninth Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–C bond length is 1.85 Å. In the thirtieth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–C bond length is 1.85 Å. In the thirty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Cr and six Fe atoms. There are four inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Cr2Fe8 cuboctahedra, and faces with six FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with four FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Cr2Fe8 cuboctahedra, and faces with five FeSm2CrFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with five FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6MnAl11 by Materials Project

Ca6MnAl11 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.21 Å) and six longer (3.32 Å) Ca–Al bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, three equivalent Mn, and nine Al atoms. There are one shorter (3.36 Å) and three longer (3.48 Å) Ca–Ca bond lengths. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the third Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, three equivalent Mn, and nine Al atoms. There are one shorter (3.36 Å) and three longer (3.48 Å) Ca–Ca bond lengths. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.21 Å) and six longer (3.32 Å) Ca–Al bond lengths. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.50 Å. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the sixth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.50 Å. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the seventh Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.38 Å) and three longer (3.48 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.32–3.36 Å. In the eighth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.34 Å) and three longer (3.50 Å) Ca–Ca bond lengths. There are nine shorter (3.29 Å) and three longer (3.37 Å) Ca–Al bond lengths. In the ninth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.33 Å) and three longer (3.50 Å) Ca–Ca bond lengths. There are nine shorter (3.29 Å) and three longer (3.37 Å) Ca–Al bond lengths. In the tenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the eleventh Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the twelfth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the thirteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the fourteenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. The Ca–Ca bond length is 3.37 Å. There are a spread of Ca–Al bond distances ranging from 3.26–3.33 Å. In the fifteenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. The Ca–Ca bond length is 3.37 Å. There are a spread of Ca–Al bond distances ranging from 3.26–3.33 Å. In the sixteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.36 Å. In the seventeenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the eighteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.36 Å. In the nineteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.26 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twentieth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, three equivalent Mn, and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, three equivalent Mn, and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.25 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-third Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.31–3.35 Å. In the twenty-fourth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are nine shorter (3.31 Å) and three longer (3.35 Å) Ca–Al bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6MnAl5 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with fifteen AlCa6Al6 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.75 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with fifteen AlCa6Al6 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.75 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Mn2Al4 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.75 Å) and three longer (2.78 Å) Mn–Al bond lengths. There are twenty inequivalent Al sites. In the first Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6Mn2Al4 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the second Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6Al6 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the third Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.87 Å. In the fourth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.87 Å. In the fifth Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the sixth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, and faces with eighteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the seventh Al site, Al is bonded to six Ca, two Mn, and four equivalent Al atoms to form AlCa6Mn2Al4 cuboctahedra that share corners with four MnCa6Al6 cuboctahedra, corners with fourteen AlCa6MnAl5 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with six MnCa6Al6 cuboctahedra, and faces with twelve AlCa6MnAl5 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.90 Å. In the ninth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.80–2.91 Å. In the tenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, and faces with eighteen AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.87 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the thirteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. In the fourteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. In the fifteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with fifteen AlCa6MnAl5 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, a faceface with one MnCa6Al6 cuboctahedra, and faces with eighteen AlCa6MnAl5 cuboctahedra. In the sixteenth Al site, Al is bonded to six Ca an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ca2Ir3RuO18 by Materials Project

Ba6Ca2RuIr3O18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six 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 IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent CaO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.98–3.08 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 IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent CaO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.96–3.07 Å. In the third 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 CaO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.96–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are nine shorter (2.99 Å) and three longer (3.06 Å) Ba–O bond lengths. In the fifth 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 two CaO6 octahedra, and faces with six IrO6 octahedra. There are six shorter (2.99 Å) and six longer (3.01 Å) Ba–O bond lengths. In the sixth 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 two CaO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are nine shorter (2.99 Å) and three longer (3.00 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.25 Å) and three longer (2.28 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ca–O bond lengths are 2.26 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.92 Å) and three longer (2.07 Å) Ru–O bond length. There are three inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.94 Å) and three longer (2.06 Å) Ir–O bond lengths. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.94 Å) and three longer (2.06 Å) Ir–O bond lengths. In the third Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.95 Å) and three longer (2.05 Å) Ir–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ir5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Ir5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ca2Ta(RuO6)3 by Materials Project

Ba6Ca2Ta(RuO6)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first 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 RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TaO6 octahedra, faces with three equivalent CaO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.91–3.34 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, a faceface with one RuO6 octahedra, faces with three equivalent CaO6 octahedra, and faces with three equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (3.00 Å) and three longer (3.22 Å) Ba–O bond lengths. 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 TaO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.91–3.28 Å. In the fourth 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 CaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.96–3.23 Å. In the fifth 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 two CaO6 octahedra, and faces with six RuO6 octahedra. There are nine shorter (3.01 Å) and three longer (3.02 Å) Ba–O bond lengths. In the sixth 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 two CaO6 octahedra, faces with three equivalent TaO6 octahedra, and faces with three equivalent RuO6 octahedra. There are three shorter (3.00 Å) and nine longer (3.01 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent RuO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. All Ca–O bond lengths are 2.27 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are three shorter (2.27 Å) and three longer (2.28 Å) Ca–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ta–O bond lengths. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ru–O bond length. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.91 Å) and three longer (2.09 Å) Ru–O bond lengths. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ru–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ta5+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La3Fe4CoO15 by Materials Project

Sr2La3Fe4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.86 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.82 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.79 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.72 Å) and six longer (2.76 Å) La–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is three shorter (1.94 Å) and three longer (2.00 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 FeO6 octahedra, faces with two SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is three shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.92 Å) and three longer (1.97 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.94 Å) and three longer (2.00 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, two La, and two Fe atoms. In the third O site, O is bonded to two Sr, two equivalent La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fourth O site, O is bonded in a distorted linear geometry to one Sr, three La, and two Fe atoms. In the fifth O site, O is bonded to two equivalent Sr, two La, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Y2Ru3PtO18 by Materials Project

Ba6Y2Ru3PtO18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six 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 RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one PtO6 octahedra, faces with three equivalent YO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.97–3.07 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, a faceface with one RuO6 octahedra, faces with three equivalent YO6 octahedra, and faces with three equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.98–3.20 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.93–3.16 Å. In the fourth 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 YO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.17 Å. In the fifth 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 two YO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent PtO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.05 Å. In the sixth 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 two YO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.01 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent PtO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.19 Å) and three longer (2.26 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.22 Å) and three longer (2.24 Å) Y–O bond lengths. There are three inequivalent Ru+4.67+ sites. In the first Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ru–O bond lengths. In the second Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.98 Å) and three longer (2.05 Å) Ru–O bond lengths. In the third Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ru–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.07 Å) Pt–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.67+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Pt4+ atom. In the fifth O2- site, O2- is bonded to four Ba2+, one Ru+4.67+, and one Pt4+ atom to form a mixture of distorted corner and face-sharing OBa4RuPt octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14Nb19O57 by Materials Project

Sr14Nb19O57 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven 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 SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.86 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 NbO6 octahedra. There are four shorter (2.86 Å) and eight longer (2.87 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are four shorter (2.86 Å) and eight longer (2.87 Å) Sr–O bond lengths. In the fourth 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 NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.90 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.86 Å. In the sixth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.08 Å. In the seventh 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 NbO6 octahedra. There are eight shorter (2.86 Å) and four longer (2.88 Å) Sr–O bond lengths. There are ten inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.95–2.15 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are five shorter (2.03 Å) and one longer (2.05 Å) Nb–O bond lengths. In the fifth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Nb–O bond distances ranging from 1.83–2.29 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the seventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.02 Å) and two longer (2.05 Å) Nb–O bond lengths. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.04 Å) Nb–O bond lengths. In the ninth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.02–2.05 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.04 Å) Nb–O bond lengths. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two Nb atoms. In the third O site, O is bonded to four equivalent Sr and two Nb atoms to form distorted OSr4Nb2 octahedra that share corners with four equivalent OSr4Nb2 octahedra, corners with eight equivalent OSr2Nb2 trigonal pyramids, edges with four equivalent OSr4Nb2 octahedra, and faces with four equivalent OSr2Nb2 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the fourth O site, O is bonded in a linear geometry to two Nb atoms. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Nb atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four equivalent Sr and two Nb atoms. In the eighth O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O site, O is bonded to four equivalent Sr and two Nb atoms to form a mixture of distorted edge and corner-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the thirteenth O site, O is bonded to two equivalent Sr and two equivalent Nb atoms to form distorted OSr2Nb2 trigonal pyramids that share corners with four equivalent OSr4Nb2 octahedra, corners with four equivalent OSr2Nb2 trigonal pyramids, edges with four equivalent OSr2Nb2 trigonal pyramids, and faces with two equivalent OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 57°. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Nb atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the eighteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Nb atoms. In the twentieth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Ba2CaU6O24 by Materials Project

K6Ba2CaU6O24 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four KO12 cuboctahedra, a faceface with one CaO6 octahedra, and faces with six UO6 octahedra. There are a spread of K–O bond distances ranging from 3.06–3.16 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six UO6 octahedra. There are six shorter (3.08 Å) and six longer (3.09 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with eleven KO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six UO6 octahedra. There are a spread of K–O bond distances ranging from 3.07–3.15 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four KO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with six UO6 octahedra. There are a spread of K–O bond distances ranging from 3.08–3.16 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine KO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with six UO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.11 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.36 Å) and four longer (2.39 Å) Ca–O bond lengths. There are six inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four UO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of U–O bond distances ranging from 1.91–2.19 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four UO6 octahedra, and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.97–2.18 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four UO6 octahedra, and faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of U–O bond distances ranging from 1.97–2.17 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four UO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of U–O bond distances ranging from 1.91–2.19 Å. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four UO6 octahedra, faces with four KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of U–O bond distances ranging from 1.90–2.20 Å. In the sixth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four UO6 octahedra, and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.97–2.18 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, two equivalent Ba2+, and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two U6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two equivalent U6+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ca2+, and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ca2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two U6+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ca2+, and one U6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, two equivalent Ba2+, and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two U6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent U6+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two K1+, two equivalent Ba2+, and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent U6+ atoms. There are two shorter (3.07 Å) and two longer (3.08 Å) O–K bond lengths. Both O–U bond lengths are 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4Mo7WO24 by Materials Project

K4Na4WMo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one WO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.87 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one WO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.85 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. There are five inequivalent Mo+5.43+ sites. In the first Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.03–2.11 Å. In the second Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.10 Å. In the third Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the fourth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.07–2.12 Å. In the fifth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+, one W2+, and one Mo+5.43+ atom to form distorted OK4MoW octahedra that share corners with fourteen ONa4MoW octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O2- site, O2- is bonded to four equivalent Na1+, one W2+, and one Mo+5.43+ atom to form distorted ONa4MoW octahedra that share corners with ten OK4MoW octahedra and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to four equivalent K1+ and two Mo+5.43+ atoms to form distorted OK4Mo2 octahedra that share corners with sixteen OK4Mo2 octahedra, edges with four OK4MoW octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo+5.43+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+ and two Mo+5.43+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK4MoW octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with four equivalent OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo+5.43+ atoms. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W2+, and one Mo+5.43+ atom to form distorted OK2Na2MoW octahedra that share corners with ten OK4Mo2 octahedra, edges with four OK2Na2Mo2 octahedra, and faces with seven OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4Mo2 octahedra, edges with two equivalent OK2Na2MoW octahedra, and faces with five OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with sixteen OK4MoW octahedra, edges with two equivalent OK2Na2MoW octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Mo+5.43+ atoms.

36 MATERIALS SCIENCE↗