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At least 865 records · Page 48
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DOE OSTI2020

Materials Data on Mg6CdIn by Materials Project

Mg6CdIn is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent In atoms to form distorted MgMg8Cd2In2 cuboctahedra that share corners with four equivalent CdMg12 cuboctahedra, corners with fourteen equivalent MgMg8Cd2In2 cuboctahedra, edges with two equivalent CdMg12 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with twelve MgMg8Cd2In2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, and faces with sixteen MgMg8Cd2In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. Both Mg–Cd bond lengths are 3.16 Å. Both Mg–In bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent In atoms to form distorted MgMg8Cd2In2 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with fourteen MgMg8Cd2In2 cuboctahedra, edges with two equivalent InMg12 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with twelve MgMg8Cd2In2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, and faces with sixteen MgMg8Cd2In2 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.18 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.17 Å. Both Mg–In bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent In atoms to form distorted MgMg8Cd2In2 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with fourteen MgMg8Cd2In2 cuboctahedra, edges with two equivalent InMg12 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with twelve MgMg8Cd2In2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, and faces with sixteen MgMg8Cd2In2 cuboctahedra. Both Mg–Cd bond lengths are 3.17 Å. Both Mg–In bond lengths are 3.16 Å. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve equivalent MgMg8Cd2In2 cuboctahedra, edges with eighteen MgMg8Cd2In2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, faces with six equivalent InMg12 cuboctahedra, and faces with twelve MgMg8Cd2In2 cuboctahedra. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with six equivalent InMg12 cuboctahedra, corners with twelve MgMg8Cd2In2 cuboctahedra, edges with eighteen MgMg8Cd2In2 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, faces with six equivalent CdMg12 cuboctahedra, and faces with twelve MgMg8Cd2In2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ag3Ge2 by Materials Project

Li3Ag3Ge2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six Ag and four equivalent Ge atoms to form distorted LiAg6Ge4 cuboctahedra that share corners with four equivalent AgLi8Ge4 cuboctahedra, corners with four equivalent GeLi6Ag6 cuboctahedra, corners with ten equivalent LiAg6Ge4 cuboctahedra, edges with four equivalent GeLi6Ag6 cuboctahedra, edges with five LiAg6Ge4 cuboctahedra, edges with ten AgLi4Ag4Ge4 cuboctahedra, faces with four AgLi4Ag4Ge4 cuboctahedra, faces with four equivalent GeLi6Ag6 cuboctahedra, and faces with seven LiAg6Ge4 cuboctahedra. There are a spread of Li–Ag bond distances ranging from 2.83–2.85 Å. All Li–Ge bond lengths are 2.87 Å. In the second Li site, Li is bonded to four equivalent Ag and four equivalent Ge atoms to form distorted LiAg4Ge4 cuboctahedra that share corners with four equivalent LiAg4Ge4 cuboctahedra, corners with eight equivalent GeLi6Ag6 cuboctahedra, corners with twelve AgLi4Ag4Ge4 cuboctahedra, edges with four equivalent GeLi6Ag6 cuboctahedra, edges with six AgLi4Ag4Ge4 cuboctahedra, edges with ten LiAg6Ge4 cuboctahedra, and faces with six LiAg6Ge4 cuboctahedra. All Li–Ag bond lengths are 2.87 Å. All Li–Ge bond lengths are 2.83 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Li, four equivalent Ag, and four equivalent Ge atoms to form distorted AgLi4Ag4Ge4 cuboctahedra that share corners with four equivalent LiAg4Ge4 cuboctahedra, corners with four equivalent AgLi4Ag4Ge4 cuboctahedra, edges with eight equivalent AgLi8Ge4 cuboctahedra, edges with eight equivalent GeLi6Ag6 cuboctahedra, edges with ten LiAg6Ge4 cuboctahedra, faces with four equivalent LiAg6Ge4 cuboctahedra, faces with four equivalent GeLi6Ag6 cuboctahedra, and faces with eight AgLi4Ag4Ge4 cuboctahedra. All Ag–Ag bond lengths are 2.87 Å. All Ag–Ge bond lengths are 2.84 Å. In the second Ag site, Ag is bonded to eight Li and four equivalent Ge atoms to form AgLi8Ge4 cuboctahedra that share corners with eight equivalent LiAg6Ge4 cuboctahedra, corners with twelve AgLi8Ge4 cuboctahedra, edges with eight LiAg6Ge4 cuboctahedra, edges with eight equivalent AgLi4Ag4Ge4 cuboctahedra, edges with eight equivalent GeLi6Ag6 cuboctahedra, faces with four equivalent GeLi6Ag6 cuboctahedra, and faces with six AgLi8Ge4 cuboctahedra. All Ag–Ge bond lengths are 2.84 Å. In the third Ag site, Ag is bonded to four equivalent Li, four equivalent Ag, and four equivalent Ge atoms to form distorted AgLi4Ag4Ge4 cuboctahedra that share corners with eight equivalent LiAg4Ge4 cuboctahedra, corners with twelve AgLi8Ge4 cuboctahedra, edges with eight equivalent LiAg6Ge4 cuboctahedra, edges with eight equivalent GeLi6Ag6 cuboctahedra, faces with four equivalent LiAg6Ge4 cuboctahedra, faces with four equivalent GeLi6Ag6 cuboctahedra, and faces with ten AgLi4Ag4Ge4 cuboctahedra. All Ag–Ge bond lengths are 2.85 Å. Ge is bonded to six Li and six Ag atoms to form GeLi6Ag6 cuboctahedra that share corners with eight LiAg6Ge4 cuboctahedra, corners with twelve equivalent GeLi6Ag6 cuboctahedra, edges with six LiAg6Ge4 cuboctahedra, edges with twelve AgLi4Ag4Ge4 cuboctahedra, faces with four equivalent LiAg6Ge4 cuboctahedra, faces with six AgLi4Ag4Ge4 cuboctahedra, and faces with six equivalent GeLi6Ag6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg6Cu by Materials Project

Mg6YCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Y, and two equivalent Cu atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.35 Å. There are one shorter (3.13 Å) and one longer (3.34 Å) Mg–Y bond lengths. Both Mg–Cu bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YMg10Cu2 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YMg10Cu2 cuboctahedra, edges with twelve MgY2Mg8Cu2 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with six equivalent CuY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Cu atoms to form distorted MgY2Mg8Cu2 cuboctahedra that share corners with four equivalent CuY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Cu2 cuboctahedra, edges with two equivalent CuY2Mg10 cuboctahedra, edges with four equivalent YMg10Cu2 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Y bond lengths are 3.20 Å. There are one shorter (3.15 Å) and one longer (3.32 Å) Mg–Cu bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Cu2 cuboctahedra, edges with two equivalent CuY2Mg10 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, faces with six equivalent YMg10Cu2 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. Both Mg–Cu bond lengths are 3.19 Å. Y is bonded to ten Mg and two equivalent Cu atoms to form distorted YMg10Cu2 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YMg10Cu2 cuboctahedra, edges with four equivalent CuY2Mg10 cuboctahedra, edges with ten MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. Both Y–Cu bond lengths are 3.02 Å. Cu is bonded to ten Mg and two equivalent Y atoms to form CuY2Mg10 cuboctahedra that share corners with six equivalent CuY2Mg10 cuboctahedra, corners with twelve MgY2Mg8Cu2 cuboctahedra, edges with four equivalent YMg10Cu2 cuboctahedra, edges with six MgY2Mg8Cu2 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4(WO3)5 by Materials Project

Na4(WO3)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.83 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. There are three inequivalent W+5.20+ sites. In the first W+5.20+ site, W+5.20+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the second W+5.20+ site, W+5.20+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.96–2.06 Å. In the third W+5.20+ site, W+5.20+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (1.99 Å) and two longer (2.04 Å) W–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent W+5.20+ atoms to form distorted ONa4W2 octahedra that share corners with four equivalent ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with four ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 60°. In the second O2- site, O2- is bonded to three Na1+ and two W+5.20+ atoms to form distorted ONa3W2 square pyramids that share corners with six ONa4W2 octahedra, corners with thirteen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, faces with three ONa4W2 octahedra, and a faceface with one ONa3W2 square pyramid. The corner-sharing octahedra tilt angles range from 2–62°. In the third O2- site, O2- is bonded to three Na1+ and two W+5.20+ atoms to form distorted ONa3W2 square pyramids that share corners with seven ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with four ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O2- site, O2- is bonded to four Na1+ and two W+5.20+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with fourteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with two equivalent ONa4W2 octahedra, and faces with six ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–60°. In the fifth O2- site, O2- is bonded to three Na1+ and two W+5.20+ atoms to form distorted ONa3W2 square pyramids that share corners with four ONa4W2 octahedra, corners with thirteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four ONa3W2 square pyramids, faces with two equivalent ONa4W2 octahedra, and faces with two equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(TlPb)3 by Materials Project

La2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Tl and six Pb atoms to form LaTl6Pb6 cuboctahedra that share corners with eight TlLa4Pb4 cuboctahedra, corners with twelve equivalent LaTl6Pb6 cuboctahedra, edges with eight TlLa4Pb4 cuboctahedra, edges with twelve PbLa4Tl6Pb2 cuboctahedra, faces with two equivalent TlLa4Pb8 cuboctahedra, faces with six equivalent LaTl6Pb6 cuboctahedra, and faces with six PbLa4Tl6Pb2 cuboctahedra. There are two shorter (3.46 Å) and four longer (3.51 Å) La–Tl bond lengths. There are two shorter (3.45 Å) and four longer (3.51 Å) La–Pb bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent La and four equivalent Pb atoms to form distorted TlLa4Pb4 cuboctahedra that share corners with eight equivalent LaTl6Pb6 cuboctahedra, corners with sixteen PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent LaTl6Pb6 cuboctahedra, edges with four equivalent PbLa4Tl6Pb2 cuboctahedra, edges with twelve TlLa4Pb4 cuboctahedra, faces with two equivalent PbLa4Tl4Pb4 cuboctahedra, and faces with four equivalent TlLa4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.49 Å. In the second Tl site, Tl is bonded to four equivalent La and eight Pb atoms to form TlLa4Pb8 cuboctahedra that share corners with twelve TlLa4Pb8 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent PbLa4Tl6Pb2 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, faces with six TlLa4Pb8 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.51 Å) Tl–Pb bond lengths. In the third Tl site, Tl is bonded to four equivalent La and four equivalent Pb atoms to form distorted TlLa4Pb4 cuboctahedra that share corners with eight equivalent LaTl6Pb6 cuboctahedra, corners with eight equivalent TlLa4Pb8 cuboctahedra, corners with eight equivalent PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent LaTl6Pb6 cuboctahedra, edges with four equivalent TlLa4Pb4 cuboctahedra, edges with twelve PbLa4Tl6Pb2 cuboctahedra, and faces with six TlLa4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.49 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent La, six Tl, and two equivalent Pb atoms to form distorted PbLa4Tl6Pb2 cuboctahedra that share corners with eight TlLa4Pb4 cuboctahedra, corners with twelve equivalent PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent PbLa4Tl4Pb4 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight TlLa4Pb4 cuboctahedra, faces with two equivalent TlLa4Pb8 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.47 Å. In the second Pb site, Pb is bonded to four equivalent La, four equivalent Tl, and four equivalent Pb atoms to form distorted PbLa4Tl4Pb4 cuboctahedra that share corners with four equivalent PbLa4Tl4Pb4 cuboctahedra, corners with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent PbLa4Tl6Pb2 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, faces with six TlLa4Pb4 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePr3Fe34 by Materials Project

Pr3CeFe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.07–3.31 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.07–3.32 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.07–3.31 Å. Ce is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 3.05–3.32 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.76 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the fifth Fe site, Fe is bonded to one Pr, one Ce, and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeCePrFe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of corner, edge, and face-sharing FePr2Fe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to one Pr, one Ce, and ten Fe atoms to form FeCePrFe10 cuboctahedra that share corners with seventeen FeCePr2Fe9 cuboctahedra, edges with seven FeCePr2Fe9 cuboctahedra, and faces with thirteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.47 Å. In the eighth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of corner, edge, and face-sharing FePr2Fe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to one Pr, one Ce, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the tenth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to one Pr, one Ce, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the twelfth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Pr, one Ce, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.67 Å. In the fourteenth Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with twenty FeCePr2Fe9 cuboctahedra, edges with four FePr3Fe9 cuboctahedra, and faces with twenty FeCePr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the fifteenth Fe site, Fe is bonded to two Pr, one Ce, and nine Fe atoms to form FeCePr2Fe9 cuboctahedra that share corners with twenty-one FeCePr2Fe9 cuboctahedra, edges with eight FeCePr2Fe9 cuboctahedra, and faces with twelve FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. In the sixteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of corner, edge, and face-sharing FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the seventeenth Fe site, Fe is bonded to two equivalent Pr, one Ce, and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCePr2Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. In the eighteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of corner, edge, and face-sharing FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the nineteenth Fe site, Fe is bonded to two Pr, one Ce, and nine Fe atoms to form FeCePr2Fe9 cuboctahedra that share corners with nineteen FeCePr2Fe9 cuboctahedra, edges with eight FeCe2PrFe9 cuboctahedra, and faces with sixteen FeCePr2Fe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to two Pr, one Ce, and nine Fe atoms to form FeCePr2Fe9 cuboctahedra that share corners with nineteen FeCePr2Fe9 cuboctahedra, edges with ten FeCe2PrFe9 cuboctahedra, and faces with fourteen FePr3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to one Pr, two equivalent Ce, and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCe2PrFe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with twenty-one FeCePr2Fe9 cuboctahedra, edges with ten FePr3Fe9 cuboctahedra, and faces with eighteen FePr3Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(MnNi2)2 by Materials Project

Sc3(MnNi2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, four Mn, and eight Ni atoms. There are a spread of Sc–Sc bond distances ranging from 2.98–3.05 Å. There are three shorter (2.92 Å) and one longer (2.94 Å) Sc–Mn bond lengths. There are a spread of Sc–Ni bond distances ranging from 2.83–2.96 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Mn, and seven Ni atoms. The Sc–Sc bond length is 3.05 Å. There are a spread of Sc–Mn bond distances ranging from 2.87–2.95 Å. There are a spread of Sc–Ni bond distances ranging from 2.84–2.95 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, three equivalent Mn, and nine Ni atoms. There are a spread of Sc–Sc bond distances ranging from 2.99–3.05 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Sc–Mn bond lengths. There are a spread of Sc–Ni bond distances ranging from 2.84–2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Sc, two equivalent Mn, and four Ni atoms to form distorted MnSc6Mn2Ni4 cuboctahedra that share corners with six MnSc6Mn2Ni4 cuboctahedra, corners with twelve NiSc6Mn2Ni4 cuboctahedra, edges with six MnSc6Mn2Ni4 cuboctahedra, faces with four equivalent MnSc6Mn2Ni4 cuboctahedra, and faces with fourteen NiSc6Mn2Ni4 cuboctahedra. Both Mn–Mn bond lengths are 2.42 Å. All Mn–Ni bond lengths are 2.46 Å. In the second Mn site, Mn is bonded to six Sc and six Ni atoms to form distorted MnSc6Ni6 cuboctahedra that share corners with eight MnSc6Mn2Ni4 cuboctahedra, corners with ten NiSc6Mn2Ni4 cuboctahedra, edges with six MnSc6Mn2Ni4 cuboctahedra, a faceface with one MnSc6Mn2Ni4 cuboctahedra, and faces with seventeen NiSc6Mn2Ni4 cuboctahedra. There are a spread of Mn–Ni bond distances ranging from 2.42–2.46 Å. In the third Mn site, Mn is bonded to six Sc, two equivalent Mn, and four Ni atoms to form distorted MnSc6Mn2Ni4 cuboctahedra that share corners with eight MnSc6Ni6 cuboctahedra, corners with ten NiSc6Mn2Ni4 cuboctahedra, edges with two equivalent MnSc6Mn2Ni4 cuboctahedra, edges with four equivalent NiSc6Mn2Ni4 cuboctahedra, faces with six MnSc6Mn2Ni4 cuboctahedra, and faces with twelve NiSc6Mn3Ni3 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.50 Å) Mn–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six Sc, two equivalent Mn, and four Ni atoms to form distorted NiSc6Mn2Ni4 cuboctahedra that share corners with five MnSc6Mn2Ni4 cuboctahedra, corners with thirteen NiSc6Mn2Ni4 cuboctahedra, edges with two equivalent MnSc6Mn2Ni4 cuboctahedra, edges with four equivalent NiSc6Mn2Ni4 cuboctahedra, faces with six MnSc6Mn2Ni4 cuboctahedra, and faces with twelve NiSc6Mn3Ni3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.53 Å. In the second Ni site, Ni is bonded to six Sc, three Mn, and three Ni atoms to form distorted NiSc6Mn3Ni3 cuboctahedra that share corners with six MnSc6Mn2Ni4 cuboctahedra, corners with twelve NiSc6Mn2Ni4 cuboctahedra, edges with six equivalent NiSc6Mn3Ni3 cuboctahedra, faces with nine MnSc6Mn2Ni4 cuboctahedra, and faces with nine NiSc6Mn2Ni4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Sc, two equivalent Mn, and four Ni atoms to form distorted NiSc6Mn2Ni4 cuboctahedra that share corners with four equivalent MnSc6Ni6 cuboctahedra, corners with fourteen NiSc6Mn2Ni4 cuboctahedra, edges with six equivalent NiSc6Mn2Ni4 cuboctahedra, faces with six equivalent MnSc6Ni6 cuboctahedra, and faces with twelve NiSc6Mn2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to six Sc, four Mn, and two equivalent Ni atoms to form distorted NiSc6Mn4Ni2 cuboctahedra that share corners with four equivalent MnSc6Ni6 cuboctahedra, corners with fourteen NiSc6Mn2Ni4 cuboctahedra, edges with six NiSc6Mn2Ni4 cuboctahedra, faces with eight NiSc6Mn2Ni4 cuboctahedra, and faces with ten MnSc6Mn2Ni4 cuboctahedra. In the fifth Ni site, Ni is bonded to six Sc, two equivalent Mn, and four Ni atoms to form distorted NiSc6Mn2Ni4 cuboctahedra that share corners with six MnSc6Mn2Ni4 cuboctahedra, corners with twelve NiSc6Mn2Ni4 cuboctahedra, edges with six NiSc6Mn2Ni4 cuboctahedra, faces with seven MnSc6Mn2Ni4 cuboctahedra, and faces with eleven NiSc6Mn2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3MgTaNbO9 by Materials Project

Ba3MgTaNbO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with three equivalent TaO6 octahedra, and faces with three equivalent NbO6 octahedra. There are six shorter (2.91 Å) and six longer (2.93 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent TaO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with three equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–2.95 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with three equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–2.95 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are three shorter (2.14 Å) and three longer (2.15 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.95 Å) and three longer (2.10 Å) Ta–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (1.96 Å) and three longer (2.13 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ta5+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaYMg6 by Materials Project

CaMg6Y is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with eight equivalent YMg12 cuboctahedra, edges with twenty-four MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with twelve MgCa2Y2Mg8 cuboctahedra. There are eight shorter (3.36 Å) and four longer (3.37 Å) Ca–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form MgCa2Y2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Y2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with sixteen MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with fourteen MgCa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. Both Mg–Y bond lengths are 3.37 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Y2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with sixteen MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with fourteen MgCa2Y2Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.45 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Y2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with sixteen MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with fourteen MgCa2Y2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.28 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with eight equivalent CaMg12 cuboctahedra, edges with twenty-four MgCa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with twelve MgCa2Y2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6La14Mn17(CuO20)3 by Materials Project

Sr6La14Mn17(CuO20)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.09 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.08 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.05 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 2.52–3.17 Å. There are fourteen inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the second La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the third La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.80 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the fifth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.46–3.18 Å. In the seventh La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the eighth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.43–2.84 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the tenth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. In the eleventh La site, La is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the twelfth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. In the thirteenth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the fourteenth La site, La is bonded in a 3-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.42–3.20 Å. There are seventeen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CuO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the eighth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Cu–O bond distances ranging from 2.05–2.07 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cu–O bond distances ranging from 2.05–2.07 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cu–O bond distances ranging from 2.03–2.08 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the second O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the third O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the thirteenth O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the fifteenth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the twentieth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CuIr2O9 by Materials Project

Sr4CuIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.89 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.15 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.12 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.90 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.84 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. There are six inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.94–2.14 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.94–2.15 Å. In the third Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.98–2.09 Å. In the fourth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.98–2.10 Å. In the fifth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.00–2.12 Å. In the sixth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.99–2.13 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.06 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.07 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.81 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with three OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 45–65°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with five OSr4Ir2 octahedra, an edgeedge with one OSr4CuIr octahedra, and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 31–58°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with two OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with three OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ir+4.50+, and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the twentieth O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 28–49°. In the twenty-first O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form distorted OSr4CuIr octahedra that share corners with four OSr4Ir2 octahedra and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the twenty-second O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form distorted OSr4CuIr octahedra that share corners with four OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with three OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 5–48°. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the twenty-fifth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the twenty-sixth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(VNi2)2 by Materials Project

Zr3(VNi2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, four V, and eight Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.06–3.09 Å. There are a spread of Zr–V bond distances ranging from 2.95–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.80–3.03 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Ni atoms. The Zr–Zr bond length is 3.15 Å. There are a spread of Zr–V bond distances ranging from 2.93–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.88–3.03 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, three equivalent V, and nine Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.05–3.14 Å. There are a spread of Zr–V bond distances ranging from 2.96–2.99 Å. There are a spread of Zr–Ni bond distances ranging from 2.84–3.02 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Zr, two equivalent V, and four Ni atoms to form distorted VZr6V2Ni4 cuboctahedra that share corners with six VZr6V2Ni4 cuboctahedra, corners with twelve NiZr6V2Ni4 cuboctahedra, edges with six VZr6V2Ni4 cuboctahedra, faces with four equivalent VZr6V2Ni4 cuboctahedra, and faces with fourteen NiZr6V2Ni4 cuboctahedra. Both V–V bond lengths are 2.47 Å. There are two shorter (2.51 Å) and two longer (2.52 Å) V–Ni bond lengths. In the second V site, V is bonded to six Zr and six Ni atoms to form distorted VZr6Ni6 cuboctahedra that share corners with eight VZr6V2Ni4 cuboctahedra, corners with ten NiZr6V2Ni4 cuboctahedra, edges with six VZr6V2Ni4 cuboctahedra, a faceface with one VZr6V2Ni4 cuboctahedra, and faces with seventeen NiZr6V2Ni4 cuboctahedra. There are a spread of V–Ni bond distances ranging from 2.45–2.51 Å. In the third V site, V is bonded to six Zr, two equivalent V, and four Ni atoms to form VZr6V2Ni4 cuboctahedra that share corners with eight VZr6Ni6 cuboctahedra, corners with ten NiZr6V2Ni4 cuboctahedra, edges with two equivalent VZr6V2Ni4 cuboctahedra, edges with four equivalent NiZr6V2Ni4 cuboctahedra, faces with six VZr6V2Ni4 cuboctahedra, and faces with twelve NiZr6V3Ni3 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) V–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr, two equivalent V, and four Ni atoms to form distorted NiZr6V2Ni4 cuboctahedra that share corners with five VZr6V2Ni4 cuboctahedra, corners with thirteen NiZr6V2Ni4 cuboctahedra, edges with two equivalent VZr6V2Ni4 cuboctahedra, edges with four equivalent NiZr6V2Ni4 cuboctahedra, faces with six VZr6V2Ni4 cuboctahedra, and faces with twelve NiZr6V3Ni3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.57 Å. In the second Ni site, Ni is bonded to six Zr, three V, and three Ni atoms to form distorted NiZr6V3Ni3 cuboctahedra that share corners with six VZr6V2Ni4 cuboctahedra, corners with twelve NiZr6V2Ni4 cuboctahedra, edges with six equivalent NiZr6V3Ni3 cuboctahedra, faces with nine VZr6V2Ni4 cuboctahedra, and faces with nine NiZr6V2Ni4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.55 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Zr, two equivalent V, and four Ni atoms to form NiZr6V2Ni4 cuboctahedra that share corners with four equivalent VZr6Ni6 cuboctahedra, corners with fourteen NiZr6V2Ni4 cuboctahedra, edges with six equivalent NiZr6V2Ni4 cuboctahedra, faces with six equivalent VZr6Ni6 cuboctahedra, and faces with twelve NiZr6V2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å. In the fourth Ni site, Ni is bonded to six Zr, four V, and two equivalent Ni atoms to form NiZr6V4Ni2 cuboctahedra that share corners with four equivalent VZr6Ni6 cuboctahedra, corners with fourteen NiZr6V2Ni4 cuboctahedra, edges with six NiZr6V2Ni4 cuboctahedra, faces with eight NiZr6V2Ni4 cuboctahedra, and faces with ten VZr6V2Ni4 cuboctahedra. In the fifth Ni site, Ni is bonded to six Zr, two equivalent V, and four Ni atoms to form distorted NiZr6V2Ni4 cuboctahedra that share corners with six VZr6V2Ni4 cuboctahedra, corners with twelve NiZr6V2Ni4 cuboctahedra, edges with six NiZr6V2Ni4 cuboctahedra, faces with seven VZr6V2Ni4 cuboctahedra, and faces with eleven NiZr6V2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La21Zn2(Cu5O24)2 by Materials Project

Sr3La21Zn2(Cu5O24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.01 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.96 Å. There are twenty-one inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.25–3.14 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–3.24 Å. In the third La site, La is bonded in a 4-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.20 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.76 Å. In the fifth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–3.27 Å. In the sixth La site, La is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.26–3.27 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. In the ninth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.28–3.18 Å. In the tenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–3.20 Å. In the eleventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–3.20 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.80 Å. In the thirteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.25–3.12 Å. In the fourteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–3.16 Å. In the fifteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–3.21 Å. In the sixteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.22 Å. In the seventeenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.33–3.10 Å. In the eighteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.22 Å. In the nineteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.20 Å. In the twentieth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.30–3.26 Å. In the twenty-first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–3.19 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Cu–O bond distances ranging from 1.89–2.51 Å. In the second Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Cu–O bond distances ranging from 1.93–2.47 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Cu–O bond distances ranging from 1.90–2.56 Å. In the fourth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Cu–O bond distances ranging from 1.93–2.51 Å. In the fifth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.95–2.46 Å. In the sixth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cu–O bond distances ranging from 1.94–2.53 Å. In the seventh Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the eighth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.92–2.44 Å. In the ninth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cu–O bond distances ranging from 1.93–2.53 Å. In the tenth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cu–O bond distances ranging from 1.91–2.48 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Zn–O bond distances ranging from 1.98–2.44 Å. In the second Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Zn–O bond distances ranging from 1.98–2.52 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to one Sr, three La, and two Cu atoms. In the second O site, O is bonded in a 6-coordinate geometry to five La and one Zn atom. In the third O site, O is bonded in a 2-coordinate geometry to five La and one Cu atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the fifth O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the sixth O site, O is bonded in a 6-coordinate geometry to one Sr, three La, and two Cu atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to five La and one Zn atom. In the eighth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the ninth O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the tenth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the eleventh O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the twelfth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the thirteenth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the fourteenth O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the fifteenth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to one Sr, four La, and one Cu atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the eighteenth O site, O is bonded in a 5-coordinate geometry to five La and one Zn atom. In the nineteenth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the twentieth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the twenty-first O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the twenty-third O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to five La and one Cu atom. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two La, and one Cu atom. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to five La and one Zn atom. In the twenty-seventh O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-eighth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-ninth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the thirtieth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the thirty-first O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the thirty-second O site, O is bonded in a 6-coordinate geometry to one Sr, four La, and one Cu atom. In the thirty-third O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the thirty-fifth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the thirty-sixth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the thirty-seventh O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirty-eighth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirty-ninth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the fortieth O site, O is bonded in a 6-coordinate geometry to one Sr, four La, and one Cu atom. In the forty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Na(RuO4)3 by Materials Project

Ba4NaRu3O12 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. All Na–O bond lengths are 2.27 Å. There are four 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 NaO6 octahedra, and faces with five RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–2.99 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 NaO6 octahedra, and faces with seven RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.02 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 equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.95–3.17 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 equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NaO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.93–2.95 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ru–O bond length. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is three shorter (1.89 Å) and three longer (2.08 Å) Ru–O bond length. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent RuO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is three shorter (1.89 Å) and three longer (2.08 Å) Ru–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb(MnCl3)2 by Materials Project

RbCsMn2Cl6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with two equivalent RbCl12 cuboctahedra, corners with four equivalent CsCl12 cuboctahedra, corners with six MnCl6 octahedra, faces with four CsCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with six MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.67–3.78 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are six shorter (3.70 Å) and six longer (3.72 Å) Cs–Cl bond lengths. There are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent MnCl6 octahedra, faces with eight RbCl12 cuboctahedra, and faces with six equivalent MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (3.63 Å) and six longer (3.76 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with eight equivalent RbCl12 cuboctahedra, faces with two equivalent RbCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.64–3.69 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share a cornercorner with one RbCl12 cuboctahedra, corners with two equivalent CsCl12 cuboctahedra, corners with three MnCl6 octahedra, faces with three CsCl12 cuboctahedra, faces with four RbCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–Cl bond distances ranging from 2.54–2.56 Å. In the second Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with three equivalent RbCl12 cuboctahedra, faces with four CsCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.55 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Rb1+, and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to one Cs1+, three Rb1+, and two equivalent Mn2+ atoms. The Cl–Cs bond length is 3.70 Å. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cs1+, one Rb1+, and two equivalent Mn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to one Cs1+, three Rb1+, and two equivalent Mn2+ atoms. Both Cl–Rb bond lengths are 3.69 Å. Both Cl–Mn bond lengths are 2.54 Å. In the fifth Cl1- site, Cl1- is bonded in a distorted linear geometry to three Cs1+, one Rb1+, and two Mn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted linear geometry to one Cs1+, three Rb1+, and two equivalent Mn2+ atoms. Both Cl–Mn bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5Mo by Materials Project

Al5Mo crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, and faces with twenty AlAl10Mo2 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.84 Å) Mo–Al bond lengths. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, and faces with twenty AlAl10Mo2 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.84 Å) Mo–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with twelve AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with twenty AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the second Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with twelve AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with twenty AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the third Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with twelve AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with twenty AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the fourth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with nine MoAl12 cuboctahedra, corners with nine equivalent AlAl9Mo3 cuboctahedra, edges with eighteen AlAl10Mo2 cuboctahedra, faces with three equivalent MoAl12 cuboctahedra, and faces with seventeen AlAl10Mo2 cuboctahedra. There are one shorter (2.77 Å) and three longer (2.84 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with three equivalent MoAl12 cuboctahedra, corners with fifteen AlAl9Mo3 cuboctahedra, edges with eighteen AlAl10Mo2 cuboctahedra, faces with five MoAl12 cuboctahedra, and faces with fifteen AlAl10Mo2 cuboctahedra. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with twelve AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with twenty AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiPt3 by Materials Project

Pt3Ti is Uranium Silicide-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with six equivalent PtTi4Pt8 cuboctahedra, corners with nine TiPt12 cuboctahedra, edges with fifteen PtTi4Pt8 cuboctahedra, faces with seven TiPt12 cuboctahedra, and faces with nine PtTi4Pt8 cuboctahedra. There are a spread of Ti–Pt bond distances ranging from 2.73–2.86 Å. In the second Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with twelve TiPt12 cuboctahedra, edges with fifteen PtTi4Pt8 cuboctahedra, faces with six TiPt12 cuboctahedra, and faces with six PtTi4Pt8 cuboctahedra. There are three shorter (2.79 Å) and nine longer (2.80 Å) Ti–Pt bond lengths. In the third Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with twelve TiPt12 cuboctahedra, edges with twenty-one PtTi4Pt8 cuboctahedra, faces with six TiPt12 cuboctahedra, and faces with twelve PtTi4Pt8 cuboctahedra. There are three shorter (2.78 Å) and nine longer (2.80 Å) Ti–Pt bond lengths. In the fourth Ti2+ site, Ti2+ is bonded to twelve Pt+0.67- atoms to form TiPt12 cuboctahedra that share corners with six equivalent TiPt12 cuboctahedra, corners with twelve equivalent PtTi4Pt8 cuboctahedra, edges with six equivalent PtTi4Pt8 cuboctahedra, faces with six equivalent PtTi4Pt8 cuboctahedra, and faces with eight TiPt12 cuboctahedra. All Ti–Pt bond lengths are 2.80 Å. There are four inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to four Ti2+ and eight Pt+0.67- atoms to form distorted PtTi4Pt8 cuboctahedra that share corners with nine PtTi4Pt8 cuboctahedra, edges with eight TiPt12 cuboctahedra, edges with fourteen PtTi4Pt8 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with fourteen PtTi4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.78–2.80 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted see-saw-like geometry to four Ti2+ and four Pt+0.67- atoms. All Pt–Pt bond lengths are 2.80 Å. In the third Pt+0.67- site, Pt+0.67- is bonded to four Ti2+ and eight Pt+0.67- atoms to form distorted PtTi4Pt8 cuboctahedra that share corners with two equivalent TiPt12 cuboctahedra, corners with thirteen PtTi4Pt8 cuboctahedra, edges with seven TiPt12 cuboctahedra, edges with ten PtTi4Pt8 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with ten PtTi4Pt8 cuboctahedra. There are two shorter (2.79 Å) and two longer (2.80 Å) Pt–Pt bond lengths. In the fourth Pt+0.67- site, Pt+0.67- is bonded to four Ti2+ and eight Pt+0.67- atoms to form distorted PtTi4Pt8 cuboctahedra that share corners with four equivalent TiPt12 cuboctahedra, corners with fourteen PtTi4Pt8 cuboctahedra, edges with four equivalent PtTi4Pt8 cuboctahedra, edges with six TiPt12 cuboctahedra, faces with four TiPt12 cuboctahedra, and faces with six PtTi4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Mn2Sb9)2 by Materials Project

Ca21(Mn2Sb9)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with three equivalent CaSb6 pentagonal pyramids, corners with three MnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, a faceface with one CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and faces with two equivalent CaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.39 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with four MnSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–70°. There are a spread of Ca–Sb bond distances ranging from 3.24–3.50 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.06–3.73 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with five CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two equivalent CaSb6 pentagonal pyramids, corners with two MnSb4 tetrahedra, edges with two CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, edges with two MnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Ca–Sb bond distances ranging from 3.07–3.39 Å. In the fifth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with seven CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one CaSb6 pentagonal pyramid, corners with two MnSb4 tetrahedra, edges with two CaSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with three CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Ca–Sb bond distances ranging from 3.15–3.45 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with six CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one CaSb6 pentagonal pyramid, corners with three MnSb4 tetrahedra, edges with two CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.45 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.12–3.83 Å. In the eighth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 pentagonal pyramids that share corners with seven CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, a cornercorner with one MnSb4 tetrahedra, edges with two CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, faces with two equivalent CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and faces with two equivalent CaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.38 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.11–3.72 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.04–3.79 Å. In the eleventh Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form CaSb7 pentagonal bipyramids that share corners with four CaSb6 octahedra, corners with two equivalent CaSb6 pentagonal pyramids, a cornercorner with one MnSb4 tetrahedra, an edgeedge with one CaSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, faces with six CaSb6 octahedra, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ca–Sb bond distances ranging from 3.27–3.57 Å. In the twelfth Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with six CaSb6 octahedra, corners with two equivalent CaSb6 pentagonal pyramids, corners with two MnSb4 tetrahedra, an edgeedge with one CaSb7 pentagonal bipyramid, faces with four CaSb6 octahedra, faces with two equivalent CaSb6 pentagonal pyramids, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ca–Sb bond distances ranging from 3.29–3.67 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with seven CaSb6 octahedra, a cornercorner with one CaSb6 pentagonal pyramid, a cornercorner with one MnSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, and faces with two CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Mn–Sb bond distances ranging from 2.75–2.88 Å. In the second Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, an edgeedge with one CaSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–95°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.79 Å. In the third Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with eight CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, and an edgeedge with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Mn–Sb bond distances ranging from 2.76–2.80 Å. There are fourteen inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to eight Ca2+ and one Mn2+ atom. In the third Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six Ca2+ and two Mn2+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Mn2+ atom. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 4-coordinate geometry to seven Ca2+ and two equivalent Mn2+ atoms. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the seventh Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to seven Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.91 Å. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the ninth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the tenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.98 Å. In the eleventh Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the twelfth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the thirteenth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to five Ca2+, one Mn2+, and one Sb+2.78- atom. The Sb–Sb bond length is 2.94 Å. In the fourteenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six Ca2+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗