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DOE OSTI2020

Materials Data on Sr7CaMn4(FeO6)4 by Materials Project

Sr7CaMn4(FeO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.74 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.92 Å) and three longer (1.93 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.97 Å) and three longer (1.98 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Cd by Materials Project

Mg14CeCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CdCe2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg10Cd cuboctahedra, faces with two equivalent CeMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Cd2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg10Cd cuboctahedra, faces with two equivalent CdCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Cd atoms to form distorted MgCe2Mg8Cd2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Cd2 cuboctahedra, faces with two equivalent CeMg10Cd2 cuboctahedra, faces with two equivalent CdCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Mg–Ce bond lengths. There are one shorter (3.18 Å) and one longer (3.30 Å) Mg–Cd bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Cd2 cuboctahedra, corners with four equivalent CdCe2Mg10 cuboctahedra, corners with ten MgCe2Mg8Cd2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ce, and one Cd atom to form distorted MgCeMg10Cd cuboctahedra that share corners with eighteen MgCeMg10Cd cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CeMg10Cd2 cuboctahedra, a faceface with one CdCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.26 Å. The Mg–Ce bond length is 3.22 Å. The Mg–Cd bond length is 3.19 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with eighteen MgCeMg10Cd cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CeMg10Cd2 cuboctahedra, faces with three equivalent CdCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. The Mg–Ce bond length is 3.22 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgCeMg10Cd cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CdCe2Mg10 cuboctahedra, faces with three equivalent CeMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Cd bond length is 3.18 Å. Ce is bonded to ten Mg and two equivalent Cd atoms to form CeMg10Cd2 cuboctahedra that share corners with six equivalent CeMg10Cd2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with sixteen MgCeMg10Cd cuboctahedra, faces with two equivalent CdCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Ce–Cd bond lengths are 3.23 Å. Cd is bonded to ten Mg and two equivalent Ce atoms to form CdCe2Mg10 cuboctahedra that share corners with six equivalent CdCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with sixteen MgCeMg10Cd cuboctahedra, faces with two equivalent CeMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14CuSi by Materials Project

Mg14CuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with sixteen MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.10 Å. Both Mg–Cu bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent CuMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with sixteen MgMg10Si2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.14 Å. Both Mg–Si bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgMg10Si2 cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with sixteen MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are two shorter (3.09 Å) and four longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent CuMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with sixteen MgMg10Si2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgMg10Si2 cuboctahedra. There are two shorter (3.12 Å) and four longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Si bond lengths are 3.09 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Cu, and one Si atom to form distorted MgMg10CuSi cuboctahedra that share corners with eighteen MgMg10CuSi cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgMg10Cu2 cuboctahedra, a faceface with one CuMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.17 Å. The Mg–Cu bond length is 3.06 Å. The Mg–Si bond length is 3.10 Å. In the sixth Mg site, Mg is bonded to ten Mg, one Cu, and one Si atom to form distorted MgMg10CuSi cuboctahedra that share corners with eighteen MgMg10CuSi cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgMg10Cu2 cuboctahedra, a faceface with one CuMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.14 Å. The Mg–Cu bond length is 3.06 Å. The Mg–Si bond length is 3.10 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10CuSi cuboctahedra, edges with eighteen MgMg10Cu2 cuboctahedra, faces with three equivalent CuMg12 cuboctahedra, faces with three equivalent SiMg12 cuboctahedra, and faces with fourteen MgMg10Cu2 cuboctahedra. Cu is bonded to twelve Mg atoms to form CuMg12 cuboctahedra that share corners with six equivalent CuMg12 cuboctahedra, corners with twelve MgMg10Si2 cuboctahedra, edges with eighteen MgMg10Cu2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. Si is bonded to twelve Mg atoms to form SiMg12 cuboctahedra that share corners with six equivalent SiMg12 cuboctahedra, corners with twelve MgMg10Cu2 cuboctahedra, edges with eighteen MgMg10Si2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eighteen MgMg10Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Pr(FeO3)3 by Materials Project

Sr2Pr(FeO3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.11 Å. Pr is bonded to twelve O atoms to form distorted PrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent PrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.51–3.02 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent PrO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–14°. There is two shorter (1.96 Å) and four longer (1.98 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent PrO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent Pr, and two Fe atoms. In the third O site, O is bonded in a 2-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the fifth O site, O is bonded to three equivalent Sr, one Pr, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3PrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent Pr, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca12FeCo7O24 by Materials Project

Ca12FeCo7O24 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.59 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.57 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.61 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.58 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.61 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Fe–O bond lengths. There are five inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one FeO6 pentagonal pyramid and a faceface with one CoO6 pentagonal pyramid. There is five shorter (1.94 Å) and one longer (1.95 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.02 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.07–2.09 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.06–2.08 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are two shorter (2.07 Å) and four longer (2.09 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form distorted OCa4FeCo octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form distorted OCa4FeCo octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fifth O2- site, O2- is bonded to four Ca2+, one Fe3+, and one Co3+ atom to form a mixture of distorted corner, edge, and face-sharing OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the seventh O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the ninth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4FeCo octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the tenth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4FeCo octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the twelfth O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form distorted OCa4Co2 octahedra that share corners with fifteen OCa4Co2 octahedra, edges with four OCa4Co2 octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6MgMo3O14 by Materials Project

Sr6MgMo3O14 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.90 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.91 Å. In the third 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 2.52–2.86 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.86 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 2.42–2.86 Å. In the sixth 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 2.44–2.86 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with five MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are three inequivalent Mo+4.67+ sites. In the first Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four equivalent MgO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.93 Å) and two longer (1.99 Å) Mo–O bond length. In the second Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.05–2.14 Å. In the third Mo+4.67+ site, Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.98–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo+4.67+ atom. In the second O2- site, O2- is bonded to four Sr2+ and two Mo+4.67+ atoms to form a mixture of distorted corner and face-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded to four Sr2+, one Mg2+, and one Mo+4.67+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4MgMo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O2- site, O2- is bonded to four Sr2+ and two Mo+4.67+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Mo+4.67+ atom to form distorted OSr5Mo octahedra that share corners with seventeen OSr4Mo2 octahedra, edges with eight OSr5Mg octahedra, and faces with four equivalent OSr4MgMo octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Mg2+ atom to form distorted OSr5Mg octahedra that share corners with sixteen OSr4Mo2 octahedra, edges with eight OSr5Mo octahedra, and faces with four equivalent OSr4MgMo octahedra. The corner-sharing octahedra tilt angles range from 10–56°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Mo+4.67+ atom to form distorted OSr5Mo octahedra that share corners with sixteen OSr4Mo2 octahedra, edges with eight OSr5Mo octahedra, and faces with four equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Mo+4.67+ atom to form distorted OSr5Mo octahedra that share corners with seventeen OSr4Mo2 octahedra, edges with eight OSr5Mo octahedra, and faces with four equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnNi9Ge2 by Materials Project

Ni9ZnGe2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni, two equivalent Zn, and two equivalent Ge atoms to form distorted NiZn2Ni8Ge2 cuboctahedra that share corners with twelve NiZn2Ni8Ge2 cuboctahedra, edges with four equivalent ZnNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiZn2Ni8Ge2 cuboctahedra, faces with two equivalent ZnNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiZn2Ni8Ge2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.58 Å. Both Ni–Zn bond lengths are 2.51 Å. Both Ni–Ge bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiZn2Ni8Ge2 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.58 Å) Ni–Ni bond lengths. All Ni–Ge bond lengths are 2.49 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Zn, and two equivalent Ge atoms to form distorted NiZn2Ni8Ge2 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with four equivalent ZnNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiZn2Ni8Ge2 cuboctahedra, faces with two equivalent ZnNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiZn2Ni8Ge2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.58 Å. Both Ni–Zn bond lengths are 2.51 Å. Both Ni–Ge bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to eight equivalent Ni and four equivalent Zn atoms to form NiZn4Ni8 cuboctahedra that share corners with four equivalent NiZn4Ni8 cuboctahedra, corners with eight equivalent GeNi12 cuboctahedra, edges with twenty-four NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with twelve NiZn4Ni8 cuboctahedra. All Ni–Zn bond lengths are 2.58 Å. In the fifth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, corners with four equivalent ZnNi12 cuboctahedra, corners with four equivalent GeNi12 cuboctahedra, edges with twenty-four NiZn4Ni8 cuboctahedra, a faceface with one ZnNi12 cuboctahedra, faces with five equivalent GeNi12 cuboctahedra, and faces with twelve NiZn2Ni8Ge2 cuboctahedra. All Ni–Ge bond lengths are 2.58 Å. Zn is bonded to twelve Ni atoms to form ZnNi12 cuboctahedra that share corners with four equivalent ZnNi12 cuboctahedra, corners with eight equivalent NiNi8Ge4 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen equivalent NiZn2Ni8Ge2 cuboctahedra, faces with four equivalent ZnNi12 cuboctahedra, and faces with fourteen NiZn4Ni8 cuboctahedra. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight NiZn4Ni8 cuboctahedra, edges with four equivalent ZnNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiZn2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiZn2Ni8Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa3Y2(Co3O8)2 by Materials Project

KBa3Y2(Co3O8)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with four equivalent BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 trigonal bipyramids. There are eight shorter (2.79 Å) and four longer (3.12 Å) K–O bond lengths. 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 eight BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.76–3.10 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with four equivalent BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, a faceface with one KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.75–3.13 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.45 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.47 Å) Y–O bond lengths. There are three inequivalent Co+3.17+ sites. In the first Co+3.17+ site, Co+3.17+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with four equivalent CoO5 trigonal bipyramids, faces with two equivalent KO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.98 Å) and four longer (2.03 Å) Co–O bond lengths. In the second Co+3.17+ site, Co+3.17+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with four equivalent CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and one longer (2.08 Å) Co–O bond lengths. In the third Co+3.17+ site, Co+3.17+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CoO5 trigonal bipyramid, faces with two equivalent KO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Co–O bond distances ranging from 1.85–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Co+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Ba2+, and two equivalent Co+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two Co+3.17+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Co+3.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ba2+, two Y3+, and two equivalent Co+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. All Pd–Cu bond lengths are 2.76 Å. There are a spread of Pd–Sn bond distances ranging from 2.70–2.94 Å. In the second Pd site, Pd is bonded to six Pd, two equivalent Cu, and four Sn atoms to form distorted PdCu2Sn4Pd6 cuboctahedra that share corners with four equivalent PdCu2Sn4Pd6 cuboctahedra, corners with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.92 Å. Both Pd–Cu bond lengths are 2.80 Å. There are two shorter (2.77 Å) and two longer (2.87 Å) Pd–Sn bond lengths. Cu is bonded to six Pd, two equivalent Cu, and four Sn atoms to form CuCu2Sn4Pd6 cuboctahedra that share corners with four equivalent CuCu2Sn4Pd6 cuboctahedra, corners with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, faces with six equivalent CuCu2Sn4Pd6 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. Both Cu–Cu bond lengths are 2.76 Å. There are two shorter (2.79 Å) and two longer (2.85 Å) Cu–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the second Sn site, Sn is bonded to four equivalent Pd and eight equivalent Cu atoms to form SnCu8Pd4 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with twenty-four PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent PdCu4Sn4Pd4 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight equivalent CuCu2Sn4Pd6 cuboctahedra. In the third Sn site, Sn is bonded to twelve Pd atoms to form SnPd12 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with sixteen equivalent CuCu2Sn4Pd6 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with twelve PdCu4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ho by Materials Project

PrHoPr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with three equivalent PrPr12 cuboctahedra, corners with nine HoPr6Ho6 cuboctahedra, edges with nine HoPr6Ho6 cuboctahedra, edges with fifteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. There are three shorter (3.57 Å) and three longer (3.63 Å) Ho–Pr bond lengths. In the second Ho site, Ho is bonded to six equivalent Ho and six equivalent Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with six equivalent HoPr6Ho6 cuboctahedra, corners with six equivalent PrPr12 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with eighteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve equivalent PrPr9Ho3 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. All Ho–Pr bond lengths are 3.57 Å. In the third Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with three equivalent PrPr12 cuboctahedra, corners with nine HoPr6Ho6 cuboctahedra, edges with nine HoPr6Ho6 cuboctahedra, edges with fifteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr9Ho3 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. There are three shorter (3.57 Å) and three longer (3.63 Å) Ho–Pr bond lengths. In the fourth Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with twelve HoPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, edges with twelve PrPr6Ho6 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. All Ho–Pr bond lengths are 3.63 Å. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Pr atoms to form PrPr12 cuboctahedra that share corners with six HoPr6Ho6 cuboctahedra, corners with six equivalent PrPr12 cuboctahedra, edges with six HoPr6Ho6 cuboctahedra, edges with eighteen PrPr12 cuboctahedra, and faces with eighteen PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.65–3.72 Å. In the second Pr site, Pr is bonded to six Ho and six equivalent Pr atoms to form PrPr6Ho6 cuboctahedra that share corners with eighteen PrPr6Ho6 cuboctahedra, edges with six equivalent PrPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, faces with eight PrPr6Ho6 cuboctahedra, and faces with twelve HoPr6Ho6 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the third Pr site, Pr is bonded to three equivalent Ho and nine Pr atoms to form PrPr9Ho3 cuboctahedra that share corners with eighteen PrPr9Ho3 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with twelve PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with fourteen PrPr12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the fourth Pr site, Pr is bonded to three equivalent Ho and nine Pr atoms to form PrPr9Ho3 cuboctahedra that share corners with eighteen PrPr9Ho3 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with twelve PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with fourteen PrPr12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the fifth Pr site, Pr is bonded to six Ho and six equivalent Pr atoms to form PrPr6Ho6 cuboctahedra that share corners with eighteen PrPr6Ho6 cuboctahedra, edges with six equivalent PrPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, faces with eight PrPr6Ho6 cuboctahedra, and faces with twelve HoPr6Ho6 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Si4Ni by Materials Project

Ti4NiSi4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.62–2.78 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with seven TiSi7 pentagonal bipyramids, a cornercorner with one TiSi6 pentagonal pyramid, corners with four equivalent NiSi5 trigonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, faces with four equivalent TiSi6 octahedra, faces with three TiSi7 pentagonal bipyramids, and faces with two equivalent TiSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ti–Si bond distances ranging from 2.55–2.85 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with five TiSi7 pentagonal bipyramids, corners with two equivalent TiSi6 pentagonal pyramids, corners with four equivalent NiSi5 trigonal bipyramids, edges with two equivalent TiSi6 pentagonal pyramids, faces with two equivalent TiSi6 octahedra, faces with five TiSi7 pentagonal bipyramids, and faces with two equivalent NiSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Ti–Si bond distances ranging from 2.54–2.80 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with six equivalent TiSi6 octahedra, corners with four TiSi7 pentagonal bipyramids, a cornercorner with one TiSi6 pentagonal pyramid, corners with two equivalent NiSi5 trigonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, faces with two equivalent TiSi6 octahedra, faces with five TiSi7 pentagonal bipyramids, a faceface with one TiSi6 pentagonal pyramid, and faces with two equivalent NiSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of Ti–Si bond distances ranging from 2.65–2.82 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to six Si4- atoms to form distorted TiSi6 pentagonal pyramids that share corners with four equivalent TiSi6 octahedra, corners with five TiSi7 pentagonal bipyramids, corners with two equivalent TiSi6 pentagonal pyramids, corners with two equivalent NiSi5 trigonal bipyramids, edges with three TiSi7 pentagonal bipyramids, edges with two equivalent NiSi5 trigonal bipyramids, faces with two equivalent TiSi6 octahedra, and faces with three TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ti–Si bond distances ranging from 2.54–2.78 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with two equivalent TiSi6 octahedra, corners with six TiSi7 pentagonal bipyramids, a cornercorner with one TiSi6 pentagonal pyramid, corners with four equivalent NiSi5 trigonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, an edgeedge with one TiSi6 pentagonal pyramid, faces with two equivalent TiSi6 octahedra, faces with three TiSi7 pentagonal bipyramids, and faces with two equivalent NiSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–Si bond distances ranging from 2.51–2.81 Å. In the seventh Ti+3.50+ site, Ti+3.50+ is bonded to six Si4- atoms to form distorted TiSi6 octahedra that share corners with two equivalent TiSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, corners with two equivalent TiSi6 pentagonal pyramids, corners with four equivalent NiSi5 trigonal bipyramids, an edgeedge with one TiSi6 octahedra, edges with two equivalent NiSi5 trigonal bipyramids, faces with two equivalent TiSi6 octahedra, faces with five TiSi7 pentagonal bipyramids, and a faceface with one TiSi6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–Si bond distances ranging from 2.51–2.64 Å. Ni2+ is bonded to five Si4- atoms to form distorted NiSi5 trigonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with seven TiSi7 pentagonal bipyramids, a cornercorner with one TiSi6 pentagonal pyramid, edges with two equivalent TiSi6 octahedra, an edgeedge with one TiSi6 pentagonal pyramid, an edgeedge with one NiSi5 trigonal bipyramid, faces with three TiSi7 pentagonal bipyramids, and a faceface with one NiSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Ni–Si bond distances ranging from 2.30–2.34 Å. There are seven inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four Ti+3.50+, two equivalent Ni2+, and three Si4- atoms. There are one shorter (2.42 Å) and two longer (2.52 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ti+3.50+ and two equivalent Ni2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Ti+3.50+, two equivalent Ni2+, and one Si4- atom. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ti+3.50+ and two equivalent Ni2+ atoms. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Ti+3.50+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ti+3.50+ and two equivalent Ni2+ atoms. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to seven Ti+3.50+ and three Si4- atoms. There are one shorter (2.50 Å) and one longer (2.60 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Nd2Fe3CoO12 by Materials Project

Ba2Nd2Fe3CoO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.80 Å. Nd is bonded to twelve O atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.77–2.82 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.97 Å) and four longer (2.01 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.01 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.00 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.96 Å) Co–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Ba, two equivalent Nd, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OBa2Nd2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Nd, and two Fe atoms. In the third O site, O is bonded to two equivalent Ba, two equivalent Nd, one Fe, and one Co atom to form distorted OBa2Nd2FeCo octahedra that share corners with fourteen OBa2Nd2FeCo octahedra, edges with four equivalent OBa2Nd2Fe2 octahedra, and faces with four equivalent OBa2Nd2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Nd, and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCeMg14 by Materials Project

LiMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Ce atoms to form LiCe2Mg10 cuboctahedra that share corners with six equivalent LiCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with sixteen MgLiCeMg10 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.19–3.30 Å. Both Li–Ce bond lengths are 3.21 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeLi2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgLiCeMg10 cuboctahedra, faces with two equivalent LiCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiCe2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg11 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.25 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ce atoms to form distorted MgLi2Ce2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with fourteen MgLi2Ce2Mg8 cuboctahedra, faces with two equivalent LiCe2Mg10 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. Both Mg–Ce bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiCe2Mg10 cuboctahedra, corners with four equivalent CeLi2Mg10 cuboctahedra, corners with ten MgLi2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. In the fifth Mg site, Mg is bonded to one Li, ten Mg, and one Ce atom to form distorted MgLiCeMg10 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one LiCe2Mg10 cuboctahedra, a faceface with one CeLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.27 Å. The Mg–Ce bond length is 3.23 Å. In the sixth Mg site, Mg is bonded to one Li and eleven Mg atoms to form distorted MgLiMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one LiCe2Mg10 cuboctahedra, faces with three equivalent CeLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CeLi2Mg10 cuboctahedra, faces with three equivalent LiCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Ce bond length is 3.24 Å. Ce is bonded to two equivalent Li and ten Mg atoms to form CeLi2Mg10 cuboctahedra that share corners with six equivalent CeLi2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with sixteen MgCeMg11 cuboctahedra, faces with two equivalent LiCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNb2Pd9 by Materials Project

ZrNb2Pd9 is Uranium Silicide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Pd atoms to form ZrPd12 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with eight equivalent PdNb4Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent ZrPd12 cuboctahedra, and faces with ten PdZr2Nb2Pd8 cuboctahedra. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zr–Pd bond lengths. Nb is bonded to twelve Pd atoms to form NbPd12 cuboctahedra that share corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with thirteen PdZr2Nb2Pd8 cuboctahedra. There are a spread of Nb–Pd bond distances ranging from 2.80–2.84 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the second Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with fourteen PdZr2Nb2Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdNb4Pd8 cuboctahedra. Both Pd–Zr bond lengths are 2.89 Å. Both Pd–Nb bond lengths are 2.80 Å. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the fourth Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.89 Å) Pd–Pd bond lengths. In the fifth Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Zr and eight Pd atoms. In the sixth Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with twenty PdZr2Nb2Pd8 cuboctahedra, a faceface with one ZrPd12 cuboctahedra, faces with five equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Nd3Ta2Al5O21 by Materials Project

Sr4Nd3Ta2Al5O21 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent NdO12 cuboctahedra, faces with three equivalent TaO6 octahedra, and faces with five AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.85 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent NdO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent NdO12 cuboctahedra, a faceface with one TaO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.81 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight AlO6 octahedra. There are six shorter (2.65 Å) and six longer (2.73 Å) Nd–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six AlO6 octahedra, a faceface with one NdO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ta–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.91 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent AlO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.90 Å) and three longer (1.92 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.90 Å) and three longer (1.94 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, one Ta5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Nd3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are three shorter (3.25 Å) and three longer (3.27 Å) Mg–Mg bond lengths. All Mg–Bi bond lengths are 3.25 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg9Bi3 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg9Bi3 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Bi bond lengths are 3.25 Å. In the sixth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are three shorter (3.25 Å) and six longer (3.27 Å) Mg–Mg bond lengths. All Mg–Bi bond lengths are 3.25 Å. In the seventh Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Mg bond lengths are 3.25 Å. All Mg–Bi bond lengths are 3.25 Å. In the eighth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Bi bond lengths are 3.25 Å. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg10Bi2 cuboctahedra, and faces with twenty MgMg10Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Mg by Materials Project

MgHo5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ho atoms to form MgHo12 cuboctahedra that share corners with six equivalent MgHo12 cuboctahedra, corners with twelve equivalent HoHo9Mg3 cuboctahedra, edges with six equivalent MgHo12 cuboctahedra, edges with twelve HoHo10Mg2 cuboctahedra, and faces with twenty HoHo10Mg2 cuboctahedra. There are six shorter (3.43 Å) and six longer (3.53 Å) Mg–Ho bond lengths. There are eight inequivalent Ho sites. In the first Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.57 Å. In the second Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.57 Å. In the third Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.57 Å. In the fourth Ho site, Ho is bonded to three equivalent Mg and nine Ho atoms to form HoHo9Mg3 cuboctahedra that share corners with six equivalent MgHo12 cuboctahedra, corners with twelve HoHo9Mg3 cuboctahedra, edges with eighteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.53 Å. In the fifth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. The Ho–Ho bond length is 3.41 Å. In the sixth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.47–3.57 Å. In the seventh Ho site, Ho is bonded to three equivalent Mg and nine Ho atoms to form HoHo9Mg3 cuboctahedra that share corners with six equivalent MgHo12 cuboctahedra, corners with twelve equivalent HoHo9Mg3 cuboctahedra, edges with eighteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. All Ho–Mg bond lengths are 3.53 Å. There are one shorter (3.47 Å) and three longer (3.53 Å) Ho–Ho bond lengths. In the eighth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. Both Ho–Mg bond lengths are 3.43 Å. There are two shorter (3.41 Å) and one longer (3.47 Å) Ho–Ho bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Mg by Materials Project

MgTb5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Tb atoms to form MgTb12 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with six equivalent MgTb12 cuboctahedra, edges with twelve TbTb10Mg2 cuboctahedra, and faces with twenty TbTb10Mg2 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.56 Å) Mg–Tb bond lengths. There are eight inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.44–3.63 Å. In the second Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb9Mg3 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.44–3.63 Å. In the third Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.44–3.63 Å. In the fourth Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are one shorter (3.44 Å) and three longer (3.56 Å) Tb–Tb bond lengths. In the fifth Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. All Tb–Mg bond lengths are 3.56 Å. There are a spread of Tb–Tb bond distances ranging from 3.44–3.56 Å. In the sixth Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb9Mg3 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are one shorter (3.44 Å) and one longer (3.51 Å) Tb–Tb bond lengths. In the seventh Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. All Tb–Mg bond lengths are 3.56 Å. There are one shorter (3.44 Å) and three longer (3.56 Å) Tb–Tb bond lengths. In the eighth Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. All Tb–Mg bond lengths are 3.56 Å. The Tb–Tb bond length is 3.51 Å.

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