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DOE OSTI2020

Materials Data on KNa7V6(MoO12)2 by Materials Project

KNa7V6(MoO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of K–O bond distances ranging from 2.69–2.79 Å. There are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.81 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.81 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.82 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.57–2.79 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.80 Å. There are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.90–1.93 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.91 Å) and one longer (1.93 Å) V–O bond length. 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, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.91 Å) and three longer (1.92 Å) Mo–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.67+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent V+4.67+ atoms. In the ninth O2- site, O2- is bonded to one K1+, three Na1+, and two equivalent V+4.67+ atoms to form distorted corner-sharing OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four Na1+ and two equivalent V+4.67+ atoms to form distorted corner-sharing ONa4V2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaMn2(FeO4)6 by Materials Project

Sr7CaMn2(FeO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 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 two equivalent MnO6 octahedra, and faces with six 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 equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.79 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 two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.78 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 two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are eleven shorter (2.76 Å) and one 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 two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.74 Å. Mn7+ 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 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 1.92–1.95 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six 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 three shorter (1.94 Å) and three 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 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 1.94–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Mn7+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn7+ atoms. 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+, one Mn7+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn7+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Ti6Mn2O24 by Materials Project

BaSr7Ti6Mn2O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. 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 BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.81 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 BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 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 six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.80 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 MnO6 octahedra, corners with four TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. 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 BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Sr15Ti23O61 by Materials Project

Sr15Ti23O61 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Sr15Ti23O61 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Sr sites. In the first Sr site, Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.92 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.03 Å. In the third Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.27 Å. In the fourth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.22 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.98 Å. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.14 Å. In the seventh Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the eighth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.07 Å. In the ninth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.86 Å. In the tenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.93 Å. In the eleventh Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.97 Å. In the twelfth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.94 Å. There are thirteen inequivalent Ti sites. In the first Ti site, Ti is bonded to four O atoms to form TiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ti–O bond distances ranging from 1.81–1.84 Å. In the second Ti site, Ti is bonded to four O atoms to form TiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. In the third Ti site, Ti is bonded to four O atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, a cornercorner with one TiO4 trigonal pyramid, and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.89 Å. In the fourth Ti site, Ti is bonded to four O atoms to form distorted TiO4 trigonal pyramids that share a cornercorner with one TiO4 tetrahedra, a cornercorner with one TiO4 trigonal pyramid, and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.80–1.91 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two TiO4 tetrahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one TiO4 tetrahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one TiO4 trigonal pyramid, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Sr and two equivalent Ti atoms. In the second O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the third O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the eighth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Ti atoms. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Ti atoms. In the twelfth O site, O is bonded to four Sr and two Ti atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirteenth O site, O is bonded to four Sr and two Ti atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four Sr and two Ti atoms. In the fifteenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Ti atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Ti atoms. In the seventeenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Ti atoms. In the eighteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the twentieth O site, O is bonded in a distorted linear geometry to four Sr and two Ti atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Ti atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Sr and two equivalent Ti atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Ti atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Sr and two Ti atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Sr and two Ti atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Sr and two Ti atoms. In the thirty-first O site, O is bonded to two Sr and two Ti atoms to form distorted corner-sharing OSr2Ti2 trigonal pyramids. In the thirty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Sr and two Ti atoms. In the thirty-third O site, O is bonded to two Sr and two Ti atoms to form distorted corner-sharing OSr2Ti2 trigonal pyramids. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to three Sr and two equivalent Ti atoms. In the thirty-fifth O site, O is bonded in a 2-coordinate geometry to three Sr and two Ti atoms. In the thirty-sixth O site, O is bonded in a 2-coordinate geometry to three Sr and two Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAl4Ni15 by Materials Project

TaNi15Al4 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiTa2Al2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. There are four shorter (2.53 Å) and eight longer (2.56 Å) Ta–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with twelve NiTa4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiTa4Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.51 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.53 Å. In the fourth Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. Both Ni–Al bond lengths are 2.54 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.51 Å. In the seventh Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiTa2Al2Ni8 cuboctahedra, a faceface with one TaNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4ScTi4BiO15 by Materials Project

Ba4ScTi4BiO15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent ScO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.90 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.90 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.90 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent ScO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.02 Å) and four longer (2.11 Å) Sc–O bond lengths. 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 ScO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent BiO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ti–O bond lengths. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent TiO6 octahedra. There are ten shorter (2.80 Å) and two longer (2.87 Å) Bi–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, two equivalent Ti4+, and one Bi3+ atom. Both O–Ti bond lengths are 2.02 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sc3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, two equivalent Ti4+, and one Bi3+ atom. There are two shorter (2.87 Å) and one longer (2.90 Å) O–Ba bond lengths. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Sc3+, one Ti4+, and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2PdRh2 by Materials Project

Mo2Rh2Pd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Mo and six Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with six equivalent PdPd6Rh6 cuboctahedra, corners with twelve MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhMo6Rh6 cuboctahedra, a faceface with one PdPd6Rh6 cuboctahedra, faces with seven MoMo6Rh6 cuboctahedra, and faces with twelve RhMo3Pd3Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. There are three shorter (2.65 Å) and three longer (2.79 Å) Mo–Rh bond lengths. In the second Mo site, Mo is bonded to six equivalent Mo and six Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with eighteen MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhMo6Rh6 cuboctahedra, faces with eight MoMo6Rh6 cuboctahedra, and faces with twelve RhMo6Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Rh bond lengths are 2.74 Å. In the third Mo site, Mo is bonded to nine Mo and three equivalent Rh atoms to form MoMo9Rh3 cuboctahedra that share corners with six equivalent PdMo3Pd6Rh3 cuboctahedra, corners with twelve MoMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo9Rh3 cuboctahedra, a faceface with one PdMo3Pd6Rh3 cuboctahedra, faces with six equivalent RhMo6Rh6 cuboctahedra, and faces with thirteen MoMo6Rh6 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.89 Å) Mo–Mo bond lengths. All Mo–Rh bond lengths are 2.72 Å. In the fourth Mo site, Mo is bonded to nine Mo and three equivalent Pd atoms to form MoMo9Pd3 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhMo6Rh6 cuboctahedra, edges with six equivalent PdMo3Pd6Rh3 cuboctahedra, edges with twelve MoMo9Rh3 cuboctahedra, faces with two RhPd6Rh6 cuboctahedra, faces with six equivalent PdMo3Pd6Rh3 cuboctahedra, and faces with twelve MoMo9Rh3 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.72 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Rh and six Pd atoms to form RhPd6Rh6 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhPd6Rh6 cuboctahedra, edges with six equivalent RhPd6Rh6 cuboctahedra, edges with twelve PdMo3Pd6Rh3 cuboctahedra, a faceface with one MoMo9Pd3 cuboctahedra, faces with seven RhPd6Rh6 cuboctahedra, and faces with twelve PdMo3Pd6Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Rh–Pd bond lengths. In the second Rh site, Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with eighteen RhMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Rh6 cuboctahedra, faces with six equivalent MoMo6Rh6 cuboctahedra, faces with six equivalent PdPd6Rh6 cuboctahedra, and faces with eight RhPd6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.82 Å. In the third Rh site, Rh is bonded to six Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with eighteen RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo6Rh6 cuboctahedra, faces with eight RhMo3Pd3Rh6 cuboctahedra, and faces with twelve MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. In the fourth Rh site, Rh is bonded to six Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo6Rh6 cuboctahedra, faces with seven RhMo6Rh6 cuboctahedra, and faces with thirteen MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Mo, three equivalent Rh, and six equivalent Pd atoms to form PdMo3Pd6Rh3 cuboctahedra that share corners with six equivalent MoMo9Rh3 cuboctahedra, corners with twelve PdMo3Pd6Rh3 cuboctahedra, edges with six equivalent MoMo9Pd3 cuboctahedra, edges with six equivalent RhPd6Rh6 cuboctahedra, edges with six equivalent PdMo3Pd6Rh3 cuboctahedra, faces with six equivalent RhPd6Rh6 cuboctahedra, faces with seven MoMo9Rh3 cuboctahedra, and faces with seven PdMo3Pd6Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded to six Rh and six equivalent Pd atoms to form PdPd6Rh6 cuboctahedra that share corners with six equivalent MoMo6Rh6 cuboctahedra, corners with twelve PdMo3Pd6Rh3 cuboctahedra, edges with six equivalent PdPd6Rh6 cuboctahedra, edges with twelve RhPd6Rh6 cuboctahedra, a faceface with one MoMo6Rh6 cuboctahedra, faces with seven PdMo3Pd6Rh3 cuboctahedra, and faces with twelve RhPd6Rh6 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on CaMg14Zr by Materials Project

CaMg14Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Zr atoms to form CaMg10Zr2 cuboctahedra that share corners with six equivalent CaMg10Zr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent ZrCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.23–3.27 Å. Both Ca–Zr bond lengths are 3.29 Å. There are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrCa2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaMg10Zr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg10Zr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent ZrCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.27 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with fourteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg10Zr2 cuboctahedra, faces with two equivalent ZrCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.32 Å. There are one shorter (3.17 Å) and one longer (3.34 Å) Mg–Zr bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg10Zr2 cuboctahedra, corners with four equivalent ZrCa2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.31 Å. In the fifth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with fourteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg10Zr2 cuboctahedra, faces with two equivalent ZrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.32 Å. There are one shorter (3.17 Å) and one longer (3.34 Å) Mg–Zr bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg10Zr2 cuboctahedra, corners with four equivalent ZrCa2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.31 Å. In the seventh Mg site, Mg is bonded to one Ca, ten Mg, and one Zr atom to form distorted MgCaMg10Zr cuboctahedra that share corners with eighteen MgCaMg10Zr cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaMg10Zr2 cuboctahedra, a faceface with one ZrCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. The Mg–Ca bond length is 3.26 Å. There are a spread of Mg–Mg bond distances ranging from 3.14–3.39 Å. The Mg–Zr bond length is 3.19 Å. In the eighth Mg site, Mg is bonded to one Ca, ten Mg, and one Zr atom to form distorted MgCaMg10Zr cuboctahedra that share corners with eighteen MgCaMg10Zr cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaMg10Zr2 cuboctahedra, a faceface with one ZrCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.39 Å. The Mg–Zr bond length is 3.19 Å. In the ninth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgCaMg10Zr cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CaMg10Zr2 cuboctahedra, faces with three equivalent ZrCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are one shorter (3.19 Å) and two longer (3.29 Å) Mg–Mg bond lengths. In the tenth Mg site, Mg is bonded to eleven Mg and one Zr atom to form MgMg11Zr cuboctahedra that share corners with eighteen MgCaMg10Zr cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one ZrCa2Mg10 cuboctahedra, faces with three equivalent CaMg10Zr2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Mg bond length is 3.30 Å. The Mg–Zr bond length is 3.20 Å. In the eleventh Mg site, Mg is bonded to one Ca, ten Mg, and one Zr atom to form distorted MgCaMg10Zr cuboctahedra that share corners with eighteen MgCaMg10Zr cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with two equivalent ZrCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaMg10Zr2 cuboctahedra, a faceface with one ZrCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. The Mg–Ca bond length is 3.26 Å. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. The Mg–Zr bond length is 3.19 Å. Zr is bonded to two equivalent Ca and ten Mg atoms to form ZrCa2Mg10 cuboctahedra that share corners with six equivalent ZrCa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CaMg10Zr2 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg10Zr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg14MnBi by Materials Project

Mg14MnBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent BiMg10Mn2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent MnMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Bi2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent BiMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Bi atoms to form distorted MgMg8Mn2Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Bi2 cuboctahedra, faces with two equivalent MnMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Mn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.20 Å. There are one shorter (3.17 Å) and one longer (3.18 Å) Mg–Mn bond lengths. There are one shorter (3.16 Å) and one longer (3.19 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Mn2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.20 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Bi atoms to form distorted MgMg8Mn2Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Bi2 cuboctahedra, faces with two equivalent MnMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Mn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.20 Å. There are one shorter (3.17 Å) and one longer (3.18 Å) Mg–Mn bond lengths. There are one shorter (3.16 Å) and one longer (3.19 Å) Mg–Bi bond lengths. In the sixth Mg site, Mg is bonded to ten Mg, one Mn, and one Bi atom to form distorted MgMg10MnBi cuboctahedra that share corners with eighteen MgMg10MnBi cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one MnMg10Bi2 cuboctahedra, a faceface with one BiMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.24 Å. The Mg–Mn bond length is 3.16 Å. The Mg–Bi bond length is 3.20 Å. In the seventh Mg site, Mg is bonded to ten Mg, one Mn, and one Bi atom to form distorted MgMg10MnBi cuboctahedra that share corners with eighteen MgMg10MnBi cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one MnMg10Bi2 cuboctahedra, a faceface with one BiMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.24 Å. The Mg–Mn bond length is 3.16 Å. The Mg–Bi bond length is 3.20 Å. In the eighth Mg site, Mg is bonded to eleven Mg and one Mn atom to form MgMg11Mn cuboctahedra that share corners with eighteen MgMg10MnBi cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one MnMg10Bi2 cuboctahedra, faces with three equivalent BiMg10Mn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.18 Å) Mg–Mg bond lengths. The Mg–Mn bond length is 3.14 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with eighteen MgMg10MnBi cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one BiMg10Mn2 cuboctahedra, faces with three equivalent MnMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Mg bond length is 3.21 Å. The Mg–Bi bond length is 3.21 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Mn2 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.20 Å. In the eleventh Mg site, Mg is bonded to ten Mg, one Mn, and one Bi atom to form distorted MgMg10MnBi cuboctahedra that share corners with eighteen MgMg10MnBi cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one MnMg10Bi2 cuboctahedra, a faceface with one BiMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. The Mg–Mg bond length is 3.18 Å. The Mg–Mn bond length is 3.16 Å. The Mg–Bi bond length is 3.20 Å. Mn is bonded to ten Mg and two equivalent Bi atoms to form MnMg10Bi2 cuboctahedra that share corners with six equivalent MnMg10Bi2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent BiMg10Mn2 cuboctahedra, edges with sixteen MgMg8Mn2Bi2 cuboctahedra, faces with two equivalent BiMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mn–Bi bond lengths are 3.17 Å. Bi is bonded to ten Mg and two equivalent Mn atoms to form BiMg10Mn2 cuboctahedra that share corners with six equivalent BiMg10Mn2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent MnMg10Bi2 cuboctahedra, edges with sixteen MgMg8Mn2Bi2 cuboctahedra, faces with two equivalent MnMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Ni15Ge by Materials Project

Ni15Al4Ge is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Ge bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiAl2Ni8Ge2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.52 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Ge atoms to form NiAl2Ni8Ge2 cuboctahedra that share corners with twelve NiAl2Ni8Ge2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.52 Å. Both Ni–Ge bond lengths are 2.52 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Ge2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.52 Å. In the seventh Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Ge atoms to form NiAl2Ni8Ge2 cuboctahedra that share corners with twelve NiAl2Ni8Ge2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.52 Å. Both Ni–Ge bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Ge2 cuboctahedra, a faceface with one GeNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Ge2 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CeMn4CoO15 by Materials Project

Sr4CeMn4CoO15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent CeO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CeO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one CeO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.89 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent CeO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one CeO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent CeO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.87 Å. Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with two equivalent CeO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.56–2.75 Å. There are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, a faceface with one CeO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There is four shorter (1.93 Å) and two longer (1.95 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MnO6 octahedra, a faceface with one CeO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent Ce3+, and two Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mn+3.75+, and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, one Mn+3.75+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ce3+, and two Mn+3.75+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ce3+, one Mn+3.75+, and one Co4+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+3.75+, and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni17(GeSe)4 by Materials Project

Ni17(GeSe)4 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ni17(GeSe)4 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.55 Å. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.55 Å) Ni–Ni bond lengths. There are two shorter (2.54 Å) and two longer (2.55 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Ni bond lengths. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to eight Ni, two equivalent Ge, and two equivalent Se atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.64 Å. Both Ni–Ge bond lengths are 2.48 Å. Both Ni–Se bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Ge bond lengths are 2.50 Å. Both Ni–Se bond lengths are 2.33 Å. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Se bond lengths are 2.32 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.53 Å. Both Ni–Ge bond lengths are 2.52 Å. Both Ni–Se bond lengths are 2.33 Å. In the eighth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with four equivalent NiNi4Se5 square pyramids, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the ninth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the tenth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the eleventh Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the twelfth Ni site, Ni is bonded to four equivalent Ni and five Se atoms to form distorted NiNi4Se5 square pyramids that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Se5 square pyramids, edges with four equivalent NiNi8Ge4 cuboctahedra, a faceface with one GeNi12 cuboctahedra, and faces with four equivalent NiNi4Se5 square pyramids. There are one shorter (2.28 Å) and four longer (2.56 Å) Ni–Se bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, corners with four equivalent NiNi4Se5 square pyramids, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, faces with eight NiNi8Ge4 cuboctahedra, and a faceface with one NiNi4Se5 square pyramid. In the second Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. In the third Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. In the fourth Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ni atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Mg5Mo2(WO10)3 by Materials Project

Sr10Mg5Mo2(WO10)3 crystallizes in the triclinic P-1 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 distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent MoO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four WO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four WO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent MoO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.08 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one WO6 octahedra, corners with five equivalent MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Mg–O bond distances ranging from 2.07–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five WO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are five shorter (2.08 Å) and one longer (2.09 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–16°. All Mg–O bond lengths are 2.08 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–16°. All W–O bond lengths are 1.95 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–16°. All W–O bond lengths are 1.95 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. All Mo–O bond lengths are 1.95 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mg2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CoRuO6 by Materials Project

Ba2CoRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.97 Å. In the second 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 CoO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–2.93 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 RuO6 octahedra, and faces with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.88–2.94 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, a faceface with one RuO6 octahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CoO6 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 2.87–3.00 Å. In the sixth 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 CoO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.89–2.92 Å. There are three inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ru–O bond length. In the second Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ru–O bond distances ranging from 1.94–2.04 Å. In the third Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ru–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 2.06–2.14 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.86–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru6+, and one Co2+ atom. In the tenth O2- site, O2- is bonded to four Ba2+, one Ru6+, and one Co2+ atom to form distorted corner-sharing OBa4CoRu octahedra. The corner-sharing octahedral tilt angles are 7°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru6+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga4Ni9 by Materials Project

Mn3Ni9Ga4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Ni and four Ga atoms to form MnGa4Ni8 cuboctahedra that share corners with four equivalent MnGa4Ni8 cuboctahedra, corners with eight equivalent GaMn2Ni10 cuboctahedra, edges with four equivalent MnGa4Ni8 cuboctahedra, edges with twenty NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with six GaMn4Ni8 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. All Mn–Ni bond lengths are 2.53 Å. All Mn–Ga bond lengths are 2.65 Å. In the second Mn site, Mn is bonded to eight Ni and four equivalent Ga atoms to form MnGa4Ni8 cuboctahedra that share corners with four equivalent MnGa4Ni8 cuboctahedra, corners with eight equivalent GaMn4Ni8 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with six GaMn4Ni8 cuboctahedra, and faces with twelve NiMn3Ga4Ni5 cuboctahedra. All Mn–Ni bond lengths are 2.51 Å. All Mn–Ga bond lengths are 2.65 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three Mn, five Ni, and four Ga atoms to form distorted NiMn3Ga4Ni5 cuboctahedra that share corners with twelve equivalent NiMn3Ga4Ni5 cuboctahedra, edges with six MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with ten NiMn3Ga4Ni5 cuboctahedra, faces with three MnGa4Ni8 cuboctahedra, faces with four GaMn4Ni8 cuboctahedra, and faces with eleven NiMn3Ga4Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.67 Å. There are a spread of Ni–Ga bond distances ranging from 2.51–2.54 Å. In the second Ni site, Ni is bonded to three Mn, five Ni, and four Ga atoms to form distorted NiMn3Ga4Ni5 cuboctahedra that share corners with twelve equivalent NiMn3Ga4Ni5 cuboctahedra, edges with six MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with ten NiMn3Ga4Ni5 cuboctahedra, faces with three MnGa4Ni8 cuboctahedra, faces with four GaMn4Ni8 cuboctahedra, and faces with eleven NiMn3Ga4Ni5 cuboctahedra. The Ni–Ni bond length is 2.53 Å. There are a spread of Ni–Ga bond distances ranging from 2.51–2.54 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent NiGa4Ni8 cuboctahedra, corners with eight equivalent GaMn4Ni8 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with six GaMn2Ni10 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. All Ni–Ga bond lengths are 2.65 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mn and eight Ni atoms to form GaMn4Ni8 cuboctahedra that share corners with four equivalent GaMn4Ni8 cuboctahedra, corners with eight equivalent NiGa4Ni8 cuboctahedra, edges with eight equivalent GaMn2Ni10 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, faces with six MnGa4Ni8 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Mn and ten Ni atoms to form GaMn2Ni10 cuboctahedra that share corners with four equivalent GaMn2Ni10 cuboctahedra, corners with eight equivalent MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four MnGa4Ni8 cuboctahedra, faces with four equivalent GaMn2Ni10 cuboctahedra, and faces with ten NiMn3Ga4Ni5 cuboctahedra. In the third Ga site, Ga is bonded to four equivalent Mn and eight Ni atoms to form GaMn4Ni8 cuboctahedra that share corners with four equivalent GaMn4Ni8 cuboctahedra, corners with eight equivalent MnGa4Ni8 cuboctahedra, edges with eight equivalent GaMn2Ni10 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, and faces with ten NiMn3Ga4Ni5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ti3Nb4O24 by Materials Project

Ba8Ti3Nb4O24 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.09 Å. In the second 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, a faceface with one NbO6 octahedra, and faces with seven TiO6 octahedra. There are three shorter (2.91 Å) and nine longer (2.93 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–3.18 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.88–3.03 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (2.99 Å) Ba–O bond lengths. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.90–3.01 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.98 Å) and three longer (2.03 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.95 Å) and three longer (2.05 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ti–O bond lengths. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.88 Å) and three longer (2.28 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with five BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (1.87 Å) and three longer (2.25 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are three shorter (1.94 Å) and three longer (2.13 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are three shorter (1.99 Å) and three longer (2.09 Å) Nb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nd4Ti3Mn(Cu2O11)2 by Materials Project

Ba4Nd4Ti3Mn(Cu2O11)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent NdO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, faces with two equivalent MnO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent NdO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.64–2.78 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent MnO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ti–O bond distances ranging from 1.85–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ti–O bond distances ranging from 1.85–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ti–O bond distances ranging from 1.86–2.03 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.87–1.95 Å. There are four inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.40 Å) Cu–O bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.40 Å) Cu–O bond lengths. In the third Cu+1.25+ site, Cu+1.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.42 Å) Cu–O bond lengths. In the fourth Cu+1.25+ site, Cu+1.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.41 Å) Cu–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+1.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+1.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Mn7+, and one Cu+1.25+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu+1.25+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu+1.25+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu+1.25+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, one Ti4+, and one Mn7+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+, one Ti4+, and one Mn7+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Li(IrO4)3 by Materials Project

LiBa4(IrO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Li–O bond distances ranging from 2.14–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.14 Å) and four longer (2.16 Å) Li–O bond lengths. 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 twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two LiO6 octahedra, and faces with six IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.03 Å. In the second 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, a faceface with one LiO6 octahedra, and faces with seven IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.02 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 IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Ba–O bond distances ranging from 2.86–3.17 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 IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Ba–O bond distances ranging from 2.87–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ba–O bond distances ranging from 2.81–3.04 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, and faces with five IrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ba–O bond distances ranging from 2.87–3.04 Å. There are five inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ir–O bond distances ranging from 1.93–2.08 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ir–O bond distances ranging from 1.93–2.06 Å. In the third Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one LiO6 octahedra, corners with two equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ir–O bond distances ranging from 1.93–2.06 Å. In the fourth Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one IrO6 octahedra, corners with two equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ir–O bond distances ranging from 1.94–2.06 Å. In the fifth Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ir–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir5+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir5+ atoms.

36 MATERIALS SCIENCE↗