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DOE OSTI2020

Materials Data on Er3(Al2Fe)2 by Materials Project

Er3(FeAl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er, four Fe, and eight Al atoms. There are a spread of Er–Er bond distances ranging from 3.27–3.33 Å. There are a spread of Er–Fe bond distances ranging from 3.14–3.22 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.22 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, five Fe, and seven Al atoms. The Er–Er bond length is 3.21 Å. There are a spread of Er–Fe bond distances ranging from 3.06–3.21 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.23 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to four Er, three equivalent Fe, and nine Al atoms. There are a spread of Er–Er bond distances ranging from 3.29–3.31 Å. There are a spread of Er–Fe bond distances ranging from 3.15–3.19 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.19 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form FeEr6Al4Fe2 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six FeEr6Al4Fe2 cuboctahedra, faces with four equivalent FeEr6Al4Fe2 cuboctahedra, and faces with fourteen AlEr6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.68 Å. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Er and six Al atoms to form FeEr6Al6 cuboctahedra that share corners with eight FeEr6Al4Fe2 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with six FeEr6Al4Fe2 cuboctahedra, a faceface with one FeEr6Al4Fe2 cuboctahedra, and faces with seventeen AlEr6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.67–2.72 Å. In the third Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form FeEr6Al4Fe2 cuboctahedra that share corners with eight FeEr6Al6 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al4Fe2 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with six FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Al3Fe3 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.71 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted AlEr6Al4Fe2 cuboctahedra that share corners with five FeEr6Al4Fe2 cuboctahedra, corners with thirteen AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al4Fe2 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with six FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.78 Å. In the second Al site, Al is bonded to six Er, three Fe, and three Al atoms to form distorted AlEr6Al3Fe3 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six equivalent AlEr6Al3Fe3 cuboctahedra, faces with nine FeEr6Al4Fe2 cuboctahedra, and faces with nine AlEr6Al4Fe2 cuboctahedra. There are one shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with four equivalent FeEr6Al6 cuboctahedra, corners with fourteen AlEr6Al4Fe2 cuboctahedra, edges with six equivalent AlEr6Al4Fe2 cuboctahedra, faces with six equivalent FeEr6Al6 cuboctahedra, and faces with twelve AlEr6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the fourth Al site, Al is bonded to six Er, four Fe, and two equivalent Al atoms to form AlEr6Al2Fe4 cuboctahedra that share corners with four equivalent FeEr6Al6 cuboctahedra, corners with fourteen AlEr6Al4Fe2 cuboctahedra, edges with six AlEr6Al2Fe4 cuboctahedra, faces with eight AlEr6Al4Fe2 cuboctahedra, and faces with ten FeEr6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six AlEr6Al2Fe4 cuboctahedra, faces with seven FeEr6Al4Fe2 cuboctahedra, and faces with eleven AlEr6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr4(FeO3)5 by Materials Project

BaSr4(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) Sr–O bond lengths. 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 six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two equivalent Fe atoms to form distorted OBa4Fe2 octahedra that share corners with twenty OBa4Fe2 octahedra, edges with four equivalent OBa4Fe2 octahedra, and faces with eight equivalent OBa2Sr2Fe2 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 four equivalent Sr and two Fe atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with eighteen OSr4Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NiIrRuO9 by Materials Project

Ba3RuIrNiO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.91–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six shorter (2.91 Å) and six longer (2.94 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two NiO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–2.93 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ru–O bond length. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.96 Å) and three longer (2.03 Å) Ir–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–O bond lengths are 2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ni–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir5+ atom to form a mixture of distorted face and corner-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6SnTe2 by Materials Project

Ni6SnTe2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent NiNi8Sn4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with eight equivalent NiNi8Sn2Te2 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, faces with eight NiNi8Sn4 cuboctahedra, and a faceface with one TeNi8 hexagonal bipyramid. There are four shorter (2.63 Å) and four longer (2.64 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.68 Å. In the second Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. There are two shorter (2.64 Å) and six longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. There are two shorter (2.64 Å) and two longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. All Ni–Ni bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. In the fifth Ni site, Ni is bonded in a 5-coordinate geometry to four Ni and five Te atoms. There are one shorter (2.51 Å) and four longer (2.69 Å) Ni–Te bond lengths. In the sixth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. All Ni–Ni bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. There are two shorter (2.63 Å) and four longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. Both Ni–Ni bond lengths are 2.63 Å. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, edges with eight equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with four equivalent SnNi12 cuboctahedra, and faces with eight NiNi8Sn4 cuboctahedra. There are two inequivalent Te sites. In the first Te site, Te is bonded to eight Ni atoms to form distorted TeNi8 hexagonal bipyramids that share corners with four equivalent NiNi8Sn4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with four equivalent SnNi12 cuboctahedra, edges with eight NiNi8Sn2Te2 cuboctahedra, faces with five NiNi8Sn4 cuboctahedra, and faces with four equivalent TeNi8 hexagonal bipyramids. In the second Te site, Te is bonded in a 5-coordinate geometry to five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Nd3TiCu6(MoO12)2 by Materials Project

Ba6Nd3TiCu6(MoO12)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent MoO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent MoO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.12 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, faces with two equivalent MoO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.85–3.11 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Nd–O bond lengths are 2.51 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is two shorter (1.91 Å) and four longer (2.03 Å) Ti–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MoO6 octahedra, corners with two CuO5 square pyramids, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.92 Å) and two longer (2.02 Å) Mo–O bond length. There are three inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four CuO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and one longer (2.50 Å) Cu–O bond lengths. In the second Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with four CuO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.99 Å) and one longer (2.53 Å) Cu–O bond lengths. In the third Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with four CuO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.99 Å) and one longer (2.53 Å) Cu–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Cu+1.83+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Cu+1.83+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Nd3+, and two Cu+1.83+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to four Ba2+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four Ba2+, one Ti4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Ti4+, and one Cu+1.83+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Mo6+, and one Cu+1.83+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Si by Materials Project

Mg14CeSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with sixteen MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.26 Å. Both Mg–Ce bond lengths are 3.18 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 CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with sixteen MgMg10Si2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. Both Mg–Si bond lengths are 3.18 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgMg10Si2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with sixteen MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are two shorter (3.16 Å) and four longer (3.23 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Ce, and one Si atom to form distorted MgCeMg10Si cuboctahedra that share corners with eighteen MgCeMg10Si cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, a faceface with one CeMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. The Mg–Ce bond length is 3.23 Å. The Mg–Si bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ce, and one Si atom to form distorted MgCeMg10Si cuboctahedra that share corners with eighteen MgCeMg10Si cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, a faceface with one CeMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. The Mg–Ce bond length is 3.23 Å. The Mg–Si bond length is 3.12 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCeMg10Si cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent SiMg12 cuboctahedra, and faces with fourteen MgCe2Mg10 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgMg10Si2 cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. Si is bonded to twelve Mg atoms to form SiMg12 cuboctahedra that share corners with six equivalent SiMg12 cuboctahedra, corners with twelve MgCe2Mg10 cuboctahedra, edges with eighteen MgCeMg10Si cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgMg10Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr2NdTi4O12 by Materials Project

NaSr2NdTi4O12 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.61–2.95 Å. 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 four equivalent SrO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent NdO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.06 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.49–2.93 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(PdRh)3 by Materials Project

Ce2(RhPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded to six Rh and six Pd atoms to form CePd6Rh6 cuboctahedra that share corners with twelve equivalent CePd6Rh6 cuboctahedra, edges with eight RhCe4Pd4Rh4 cuboctahedra, edges with twelve PdCe4Pd2Rh6 cuboctahedra, faces with four RhCe4Pd4Rh4 cuboctahedra, faces with six equivalent CePd6Rh6 cuboctahedra, and faces with six PdCe4Pd2Rh6 cuboctahedra. There are a spread of Ce–Rh bond distances ranging from 2.86–2.92 Å. All Ce–Pd bond lengths are 2.95 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms to form distorted RhCe4Pd4Rh4 cuboctahedra that share corners with four equivalent RhCe4Pd4Rh4 cuboctahedra, corners with eight equivalent PdCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent RhCe4Pd8 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four equivalent RhCe4Pd4Rh4 cuboctahedra, and faces with six PdCe4Pd2Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.94 Å. All Rh–Pd bond lengths are 2.89 Å. In the second Rh site, Rh is bonded to four equivalent Ce and eight Pd atoms to form RhCe4Pd8 cuboctahedra that share corners with four equivalent RhCe4Pd8 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent RhCe4Pd4Rh4 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four equivalent RhCe4Pd8 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra. There are four shorter (2.92 Å) and four longer (2.94 Å) Rh–Pd bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms. All Rh–Pd bond lengths are 2.92 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce, six Rh, and two equivalent Pd atoms to form distorted PdCe4Pd2Rh6 cuboctahedra that share corners with twelve equivalent PdCe4Pd2Rh6 cuboctahedra, edges with four equivalent PdCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight RhCe4Pd4Rh4 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four RhCe4Pd4Rh4 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra. Both Pd–Pd bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms to form distorted PdCe4Pd4Rh4 cuboctahedra that share corners with four equivalent PdCe4Pd4Rh4 cuboctahedra, corners with eight equivalent RhCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with six RhCe4Pd4Rh4 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5ZrTi4O15 by Materials Project

Sr5ZrTi4O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent ZrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.97 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.93 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.82 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.09 Å) Zr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four TiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.97 Å) and two longer (2.01 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Zr4+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La3Fe4CuO15 by Materials Project

Sr2La3Fe4CuO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. There are two inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.75 Å) and six longer (2.77 Å) La–O bond lengths. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent CuO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.83 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CuO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is three shorter (1.94 Å) and three longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.94 Å) and three longer (1.96 Å) Fe–O bond length. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, and two equivalent Fe atoms. In the second O site, O is bonded to one Sr, three equivalent La, one Fe, and one Cu atom to form a mixture of distorted face, edge, and corner-sharing OSrLa3FeCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a distorted linear geometry to two equivalent Sr, two La, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(InPb)3 by Materials Project

Y2(InPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Y is bonded to six In and six Pb atoms to form YIn6Pb6 cuboctahedra that share corners with eight PbY4In4 cuboctahedra, corners with twelve equivalent YIn6Pb6 cuboctahedra, edges with eight PbY4In4 cuboctahedra, edges with twelve InY4In2Pb6 cuboctahedra, faces with two equivalent PbY4In8 cuboctahedra, faces with six equivalent YIn6Pb6 cuboctahedra, and faces with six InY4In2Pb6 cuboctahedra. There are two shorter (3.39 Å) and four longer (3.40 Å) Y–In bond lengths. There are two shorter (3.37 Å) and four longer (3.38 Å) Y–Pb bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Y, two equivalent In, and six Pb atoms to form distorted InY4In2Pb6 cuboctahedra that share corners with eight PbY4In4 cuboctahedra, corners with twelve equivalent InY4In2Pb6 cuboctahedra, edges with four equivalent InY4In4Pb4 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight PbY4In4 cuboctahedra, faces with two equivalent PbY4In8 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. Both In–In bond lengths are 3.36 Å. There are two shorter (3.37 Å) and four longer (3.40 Å) In–Pb bond lengths. In the second In site, In is bonded to four equivalent Y, four equivalent In, and four equivalent Pb atoms to form distorted InY4In4Pb4 cuboctahedra that share corners with four equivalent InY4In4Pb4 cuboctahedra, corners with eight equivalent PbY4In4 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight equivalent InY4In2Pb6 cuboctahedra, edges with eight equivalent PbY4In4 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, faces with six PbY4In4 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. All In–Pb bond lengths are 3.40 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Y and four equivalent In atoms to form distorted PbY4In4 cuboctahedra that share corners with eight equivalent YIn6Pb6 cuboctahedra, corners with sixteen InY4In2Pb6 cuboctahedra, edges with four equivalent YIn6Pb6 cuboctahedra, edges with four equivalent InY4In2Pb6 cuboctahedra, edges with twelve PbY4In4 cuboctahedra, faces with two equivalent InY4In4Pb4 cuboctahedra, and faces with four equivalent PbY4In4 cuboctahedra. In the second Pb site, Pb is bonded to four equivalent Y and eight In atoms to form PbY4In8 cuboctahedra that share corners with twelve PbY4In8 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight equivalent InY4In2Pb6 cuboctahedra, edges with eight equivalent PbY4In4 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, faces with six PbY4In8 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. In the third Pb site, Pb is bonded to four equivalent Y and four equivalent In atoms to form distorted PbY4In4 cuboctahedra that share corners with eight equivalent YIn6Pb6 cuboctahedra, corners with eight equivalent InY4In2Pb6 cuboctahedra, corners with eight equivalent PbY4In8 cuboctahedra, edges with four equivalent YIn6Pb6 cuboctahedra, edges with four equivalent PbY4In4 cuboctahedra, edges with twelve InY4In2Pb6 cuboctahedra, and faces with six PbY4In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa4TiAl4O15 by Materials Project

SrLa4TiAl4O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.77 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.78 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one SrO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.73 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent AlO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.93 Å) and four longer (1.95 Å) Ti–O bond length. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.91 Å) and two longer (1.93 Å) Al–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa3TiCr3O12 by Materials Project

BaLa3TiCr3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.90 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.86 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.82 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.96 Å) and two longer (1.98 Å) Ti–O bond length. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is four shorter (1.98 Å) and two longer (2.01 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two equivalent Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfMg6 by Materials Project

SrMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Hf atoms to form SrHf2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrHf2Mg10 cuboctahedra, edges with four equivalent HfSr2Mg10 cuboctahedra, edges with ten MgSr2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.28–3.38 Å. Both Sr–Hf bond lengths are 3.37 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.49 Å. Both Mg–Hf bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent SrHf2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrHf2Mg10 cuboctahedra, edges with twelve MgHf2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with six equivalent HfSr2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. There are four shorter (3.27 Å) and two longer (3.30 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Hf atoms to form distorted MgSr2Hf2Mg8 cuboctahedra that share corners with four equivalent HfSr2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfSr2Mg10 cuboctahedra, edges with four equivalent SrHf2Mg10 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.41 Å. There are one shorter (3.17 Å) and one longer (3.48 Å) Mg–Hf bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfSr2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfSr2Mg10 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, faces with six equivalent SrHf2Mg10 cuboctahedra, and faces with eight MgSr2Mg10 cuboctahedra. Both Mg–Hf bond lengths are 3.33 Å. Hf is bonded to two equivalent Sr and ten Mg atoms to form HfSr2Mg10 cuboctahedra that share corners with six equivalent HfSr2Mg10 cuboctahedra, corners with twelve MgHf2Mg10 cuboctahedra, edges with four equivalent SrHf2Mg10 cuboctahedra, edges with six MgHf2Mg10 cuboctahedra, faces with two equivalent SrHf2Mg10 cuboctahedra, faces with two equivalent HfSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4AlFe33 by Materials Project

Pr4Fe33Al crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.08–3.36 Å. The Pr–Al bond length is 3.15 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 3.08–3.33 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 3.08–3.33 Å. In the fourth 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 3.07–3.34 Å. There are twenty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, nine Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. The Fe–Al bond length is 2.73 Å. In the second Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with eighteen FePr3AlFe8 cuboctahedra, edges with five FePr3Fe9 cuboctahedra, and faces with twenty-one FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the third Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with eighteen FePr3AlFe8 cuboctahedra, edges with five FePr3AlFe8 cuboctahedra, and faces with nineteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.77 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, nine Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. The Fe–Al bond length is 2.74 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, nine Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.76 Å. The Fe–Al bond length is 2.73 Å. In the sixth Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with eighteen FePr3Fe9 cuboctahedra, edges with five FePr3AlFe8 cuboctahedra, and faces with nineteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the seventh Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form distorted FePr2AlFe9 cuboctahedra that share corners with eighteen FePr3Fe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with fourteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–Al bond length is 2.65 Å. In the eighth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eighteen FePr3AlFe8 cuboctahedra, edges with eight FePr3Fe9 cuboctahedra, and faces with fourteen FePr3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the ninth Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form distorted FePr2AlFe9 cuboctahedra that share corners with sixteen FePr3Fe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with ten FePr3AlFe8 cuboctahedra. There are four shorter (2.47 Å) and one longer (2.63 Å) Fe–Fe bond lengths. The Fe–Al bond length is 2.64 Å. In the tenth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with twenty FePr3AlFe8 cuboctahedra, edges with eight FePr3Fe9 cuboctahedra, and faces with eighteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. In the eleventh Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with twenty-one FePr3AlFe8 cuboctahedra, edges with ten FePr3Fe9 cuboctahedra, and faces with ten FePr3AlFe8 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with seventeen FePr3Fe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with twenty FePr3Fe9 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with twenty FePr3Fe9 cuboctahedra, edges with nine FePr3AlFe8 cuboctahedra, and faces with seventeen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.66 Å. In the fourteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with eighteen FePr3Fe9 cuboctahedra, edges with nine FePr3Fe9 cuboctahedra, and faces with thirteen FePr3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the fifteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr3Fe9 cuboctahedra. The Fe–Fe bond length is 2.65 Å. In the sixteenth Fe site, Fe is bonded to three Pr, eight Fe, and one Al atom to form FePr3AlFe8 cuboctahedra that share corners with twenty-one FePr3Fe9 cuboctahedra, edges with ten FePr3AlFe8 cuboctahedra, and faces with ten FePr3AlFe8 cuboctahedra. The Fe–Al bond length is 2.66 Å. In the seventeenth Fe site, Fe is bonded to three Pr, eight Fe, and one Al atom to form FePr3AlFe8 cuboctahedra that share corners with eighteen FePr3AlFe8 cuboctahedra, edges with nine FePr3Fe9 cuboctahedra, and faces with thirteen FePr3AlFe8 cuboctahedra. The Fe–Al bond length is 2.67 Å. In the eighteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr3Fe9 cuboctahedra. The Fe–Fe bond length is 2.66 Å. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. The Fe–Fe bond length is 2.43 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to one Pr, twelve Fe, and one Al atom. The Fe–Al bond length is 2.45 Å. Al is bonded in a 1-coordinate geometry to one Pr and thirteen Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(NiRu2)2 by Materials Project

Ho3(Ru2Ni)2 is Hexagonal Laves-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eight Ru and four Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.12 Å. There are a spread of Ho–Ni bond distances ranging from 3.01–3.12 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to seven Ru and five Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.09 Å. There are a spread of Ho–Ni bond distances ranging from 3.00–3.14 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to nine Ru and three equivalent Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.15 Å. There are a spread of Ho–Ni bond distances ranging from 3.02–3.12 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded to six Ho, four Ru, and two equivalent Ni atoms to form distorted RuHo6Ni2Ru4 cuboctahedra that share corners with five NiHo6Ni2Ru4 cuboctahedra, corners with thirteen RuHo6Ni2Ru4 cuboctahedra, edges with two equivalent NiHo6Ni2Ru4 cuboctahedra, edges with four equivalent RuHo6Ni2Ru4 cuboctahedra, faces with six NiHo6Ni2Ru4 cuboctahedra, and faces with twelve RuHo6Ni3Ru3 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.61–2.67 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Ru–Ni bond lengths. In the second Ru site, Ru is bonded to six Ho, three Ru, and three Ni atoms to form RuHo6Ni3Ru3 cuboctahedra that share corners with six NiHo6Ni2Ru4 cuboctahedra, corners with twelve RuHo6Ni2Ru4 cuboctahedra, edges with six equivalent RuHo6Ni3Ru3 cuboctahedra, faces with nine RuHo6Ni2Ru4 cuboctahedra, and faces with nine NiHo6Ni2Ru4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.61 Å) Ru–Ru bond lengths. There are two shorter (2.62 Å) and one longer (2.66 Å) Ru–Ni bond lengths. In the third Ru site, Ru is bonded to six equivalent Ho, four Ru, and two equivalent Ni atoms to form RuHo6Ni2Ru4 cuboctahedra that share corners with four equivalent NiHo6Ru6 cuboctahedra, corners with fourteen RuHo6Ni2Ru4 cuboctahedra, edges with six equivalent RuHo6Ni2Ru4 cuboctahedra, faces with six equivalent NiHo6Ru6 cuboctahedra, and faces with twelve RuHo6Ni2Ru4 cuboctahedra. Both Ru–Ru bond lengths are 2.60 Å. Both Ru–Ni bond lengths are 2.63 Å. In the fourth Ru site, Ru is bonded to six Ho, two equivalent Ru, and four Ni atoms to form RuHo6Ni4Ru2 cuboctahedra that share corners with four equivalent NiHo6Ru6 cuboctahedra, corners with fourteen RuHo6Ni2Ru4 cuboctahedra, edges with six RuHo6Ni2Ru4 cuboctahedra, faces with eight RuHo6Ni2Ru4 cuboctahedra, and faces with ten NiHo6Ni2Ru4 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Ru–Ni bond lengths. In the fifth Ru site, Ru is bonded to six Ho, four Ru, and two equivalent Ni atoms to form RuHo6Ni2Ru4 cuboctahedra that share corners with six NiHo6Ni2Ru4 cuboctahedra, corners with twelve RuHo6Ni2Ru4 cuboctahedra, edges with six RuHo6Ni4Ru2 cuboctahedra, faces with seven NiHo6Ni2Ru4 cuboctahedra, and faces with eleven RuHo6Ni2Ru4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.64 Å) Ru–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ho, four Ru, and two equivalent Ni atoms to form NiHo6Ni2Ru4 cuboctahedra that share corners with six NiHo6Ni2Ru4 cuboctahedra, corners with twelve RuHo6Ni2Ru4 cuboctahedra, edges with six NiHo6Ni2Ru4 cuboctahedra, faces with four equivalent NiHo6Ni2Ru4 cuboctahedra, and faces with fourteen RuHo6Ni2Ru4 cuboctahedra. Both Ni–Ni bond lengths are 2.62 Å. In the second Ni site, Ni is bonded to six Ho and six Ru atoms to form NiHo6Ru6 cuboctahedra that share corners with eight NiHo6Ni2Ru4 cuboctahedra, corners with ten RuHo6Ni2Ru4 cuboctahedra, edges with six NiHo6Ni2Ru4 cuboctahedra, a faceface with one NiHo6Ni2Ru4 cuboctahedra, and faces with seventeen RuHo6Ni2Ru4 cuboctahedra. In the third Ni site, Ni is bonded to six Ho, four Ru, and two equivalent Ni atoms to form NiHo6Ni2Ru4 cuboctahedra that share corners with eight NiHo6Ru6 cuboctahedra, corners with ten RuHo6Ni2Ru4 cuboctahedra, edges with two equivalent NiHo6Ni2Ru4 cuboctahedra, edges with four equivalent RuHo6Ni2Ru4 cuboctahedra, faces with six NiHo6Ni2Ru4 cuboctahedra, and faces with twelve RuHo6Ni3Ru3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CuNi by Materials Project

Mg6NiCu 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 Ni, and two equivalent Cu atoms. There are a spread of Mg–Mg bond distances ranging from 2.78–3.11 Å. Both Mg–Ni bond lengths are 2.86 Å. There are one shorter (2.82 Å) and one longer (3.09 Å) Mg–Cu bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10Ni2 cuboctahedra, corners with six equivalent MgMg10Cu2 cuboctahedra, edges with two equivalent CuMg10Ni2 cuboctahedra, edges with twelve MgMg8Cu2Ni2 cuboctahedra, faces with two equivalent CuMg10Ni2 cuboctahedra, faces with six equivalent NiMg10Cu2 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are four shorter (2.94 Å) and two longer (2.96 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.95 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ni, and two equivalent Cu atoms to form distorted MgMg8Cu2Ni2 cuboctahedra that share corners with four equivalent NiMg10Cu2 cuboctahedra, corners with fourteen MgMg8Cu2Ni2 cuboctahedra, edges with two equivalent NiMg10Cu2 cuboctahedra, edges with four equivalent CuMg10Ni2 cuboctahedra, edges with eight MgMg10Cu2 cuboctahedra, faces with two equivalent NiMg10Cu2 cuboctahedra, faces with two equivalent CuMg10Ni2 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.82–3.07 Å. There are one shorter (2.89 Å) and one longer (3.03 Å) Mg–Ni bond lengths. Both Mg–Cu bond lengths are 2.89 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent NiMg10Cu2 cuboctahedra, corners with fourteen MgMg8Cu2Ni2 cuboctahedra, edges with two equivalent NiMg10Cu2 cuboctahedra, edges with eight MgMg10Cu2 cuboctahedra, faces with two equivalent NiMg10Cu2 cuboctahedra, faces with six equivalent CuMg10Ni2 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. Both Mg–Ni bond lengths are 2.95 Å. Ni is bonded to ten Mg and two equivalent Cu atoms to form distorted NiMg10Cu2 cuboctahedra that share corners with six equivalent NiMg10Cu2 cuboctahedra, corners with twelve MgMg8Cu2Ni2 cuboctahedra, edges with four equivalent CuMg10Ni2 cuboctahedra, edges with six MgMg8Cu2Ni2 cuboctahedra, faces with two equivalent NiMg10Cu2 cuboctahedra, faces with two equivalent CuMg10Ni2 cuboctahedra, and faces with twelve MgMg10Cu2 cuboctahedra. Both Ni–Cu bond lengths are 2.96 Å. Cu is bonded to ten Mg and two equivalent Ni atoms to form distorted CuMg10Ni2 cuboctahedra that share corners with four equivalent MgMg10Cu2 cuboctahedra, corners with six equivalent CuMg10Ni2 cuboctahedra, edges with four equivalent NiMg10Cu2 cuboctahedra, edges with ten MgMg10Cu2 cuboctahedra, faces with two equivalent NiMg10Cu2 cuboctahedra, faces with two equivalent CuMg10Ni2 cuboctahedra, and faces with twelve MgMg10Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReMo3 by Materials Project

Mo3Re crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Mo sites. In the first Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with twelve MoRe3Mo9 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with eighteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with twelve MoRe3Mo9 cuboctahedra. There are six shorter (2.81 Å) and three longer (2.87 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.78 Å. In the second Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with six equivalent MoMo12 cuboctahedra, corners with six equivalent ReRe6Mo6 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with eighteen MoRe3Mo9 cuboctahedra, and faces with eighteen MoRe3Mo9 cuboctahedra. All Mo–Mo bond lengths are 2.81 Å. In the third Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with seventeen MoRe3Mo9 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with fifteen MoRe3Mo9 cuboctahedra. There are six shorter (2.81 Å) and three longer (2.87 Å) Mo–Mo bond lengths. All Mo–Re bond lengths are 2.78 Å. In the fourth Mo site, Mo is bonded to sixteen Mo atoms to form MoMo16 cuboctahedra that share corners with six ReRe6Mo6 cuboctahedra, corners with sixteen MoRe3Mo9 cuboctahedra, edges with six ReRe6Mo6 cuboctahedra, edges with eighteen MoRe3Mo9 cuboctahedra, and faces with thirty-four MoRe3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.81–5.63 Å. In the fifth Mo site, Mo is bonded to nine Mo and three equivalent Re atoms to form distorted MoRe3Mo9 cuboctahedra that share corners with seventeen MoRe3Mo9 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with fifteen MoRe3Mo9 cuboctahedra. All Mo–Mo bond lengths are 2.81 Å. All Mo–Re bond lengths are 2.78 Å. In the sixth Mo site, Mo is bonded to twelve Mo atoms to form MoMo12 cuboctahedra that share corners with six ReRe6Mo6 cuboctahedra, corners with eleven MoRe3Mo13 cuboctahedra, edges with six ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, and faces with twenty-one MoRe3Mo9 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.87 Å) Mo–Mo bond lengths. In the seventh Mo site, Mo is bonded to thirteen Mo and three equivalent Re atoms to form distorted MoRe3Mo13 cuboctahedra that share corners with five equivalent ReRe6Mo6 cuboctahedra, corners with seventeen MoRe3Mo9 cuboctahedra, edges with four equivalent ReRe6Mo6 cuboctahedra, edges with twenty MoRe3Mo9 cuboctahedra, faces with nine equivalent ReRe6Mo6 cuboctahedra, and faces with twenty-five MoMo12 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.81–5.63 Å. All Mo–Re bond lengths are 2.78 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Mo and six equivalent Re atoms to form ReRe6Mo6 cuboctahedra that share corners with six MoMo12 cuboctahedra, corners with six equivalent ReRe6Mo6 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with eighteen MoMo12 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with twelve equivalent MoRe3Mo9 cuboctahedra. All Re–Re bond lengths are 2.81 Å. In the second Re site, Re is bonded to six Mo and six equivalent Re atoms to form ReRe6Mo6 cuboctahedra that share corners with six equivalent ReRe6Mo6 cuboctahedra, corners with eleven MoMo12 cuboctahedra, edges with six equivalent ReRe6Mo6 cuboctahedra, edges with sixteen MoRe3Mo9 cuboctahedra, faces with six equivalent ReRe6Mo6 cuboctahedra, and faces with fifteen MoRe3Mo13 cuboctahedra. All Re–Re bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗