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DOE OSTI2020

Materials Data on BaSr3Zr2Ti2O12 by Materials Project

BaSr3Zr2Ti2O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.00 Å. 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 three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with two ZrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.85–2.89 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.95 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 three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six ZrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.89–2.95 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent TiO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.08 Å) and three longer (2.12 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 three equivalent ZrO6 octahedra, corners with three equivalent TiO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (2.02 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Sr2+, one Zr4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Zr4+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg14CrSi by Materials Project

Mg14CrSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are ten 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 CrMg10Si2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SiMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SiMg10Cr2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CrMg10Si2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cr, and two equivalent Si atoms to form distorted MgMg8Cr2Si2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CrMg10Si2 cuboctahedra, edges with two equivalent SiMg10Cr2 cuboctahedra, edges with fourteen MgMg8Cr2Si2 cuboctahedra, faces with two equivalent CrMg10Si2 cuboctahedra, faces with two equivalent SiMg10Cr2 cuboctahedra, and faces with sixteen MgMg8Cr2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.13 Å. There are one shorter (3.10 Å) and one longer (3.15 Å) Mg–Cr bond lengths. There are one shorter (3.10 Å) and one longer (3.15 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Si2 cuboctahedra, corners with four equivalent SiMg10Cr2 cuboctahedra, corners with ten MgMg8Cr2Si2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Si2 cuboctahedra, corners with four equivalent SiMg10Cr2 cuboctahedra, corners with ten MgMg8Cr2Si2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. In the sixth Mg site, Mg is bonded to ten Mg, one Cr, and one Si atom to form distorted MgMg10CrSi cuboctahedra that share corners with eighteen MgMg10CrSi cuboctahedra, edges with two equivalent CrMg10Si2 cuboctahedra, edges with two equivalent SiMg10Cr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CrMg10Si2 cuboctahedra, a faceface with one SiMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.16 Å. The Mg–Cr bond length is 3.04 Å. The Mg–Si bond length is 3.04 Å. In the seventh Mg site, Mg is bonded to ten Mg, one Cr, and one Si atom to form distorted MgMg10CrSi cuboctahedra that share corners with eighteen MgMg10CrSi cuboctahedra, edges with two equivalent CrMg10Si2 cuboctahedra, edges with two equivalent SiMg10Cr2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CrMg10Si2 cuboctahedra, a faceface with one SiMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.16 Å. The Mg–Cr bond length is 3.04 Å. The Mg–Si bond length is 3.04 Å. In the eighth Mg site, Mg is bonded to eleven Mg and one Si atom to form distorted MgMg11Si cuboctahedra that share corners with eighteen MgMg10CrSi cuboctahedra, edges with two equivalent SiMg10Cr2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one SiMg10Cr2 cuboctahedra, faces with three equivalent CrMg10Si2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Si bond length is 3.07 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Cr atom to form distorted MgMg11Cr cuboctahedra that share corners with eighteen MgMg10CrSi cuboctahedra, edges with two equivalent CrMg10Si2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CrMg10Si2 cuboctahedra, faces with three equivalent SiMg10Cr2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Cr bond length is 3.09 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CrMg10Si2 cuboctahedra, corners with four equivalent SiMg10Cr2 cuboctahedra, corners with ten MgMg8Cr2Si2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.22 Å. Cr is bonded to ten Mg and two equivalent Si atoms to form CrMg10Si2 cuboctahedra that share corners with six equivalent CrMg10Si2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SiMg10Cr2 cuboctahedra, edges with sixteen MgMg8Cr2Si2 cuboctahedra, faces with two equivalent SiMg10Cr2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Cr–Si bond lengths are 3.11 Å. Si is bonded to ten Mg and two equivalent Cr atoms to form SiMg10Cr2 cuboctahedra that share corners with six equivalent SiMg10Cr2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CrMg10Si2 cuboctahedra, edges with sixteen MgMg8Cr2Si2 cuboctahedra, faces with two equivalent CrMg10Si2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4VNi15 by Materials Project

VNi15Al4 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2V2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with twelve NiAl2V2Ni8 cuboctahedra. There are eight shorter (2.49 Å) and four longer (2.50 Å) V–Ni bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent V and eight equivalent Ni atoms to form NiV4Ni8 cuboctahedra that share corners with twelve NiV4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2V2Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with fourteen NiAl2V2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiV4Ni8 cuboctahedra, edges with four equivalent VNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2V2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.55 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to two equivalent V, eight Ni, and two equivalent Al atoms to form distorted NiAl2V2Ni8 cuboctahedra that share corners with twelve NiAl2V2Ni8 cuboctahedra, edges with four equivalent VNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiV4Ni8 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Al bond lengths are 2.59 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2V2Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiAl2V2Ni8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrY2(SbO6)2 by Materials Project

Ba3SrY2(SbO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.14 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.13 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.20 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.19 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SbO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Y–O bond distances ranging from 2.24–2.26 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SbO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Y–O bond distances ranging from 2.23–2.25 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six YO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six YO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are three shorter (2.01 Å) and three longer (2.02 Å) Sb–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm31(CuSe16)3 by Materials Project

Sm31(CuSe16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.18 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.35 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.31 Å. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.45 Å. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.35 Å. In the sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.29 Å. In the seventh Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.21 Å. In the eighth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.43 Å. In the ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.41 Å. In the tenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.34 Å. In the eleventh Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.40 Å. In the twelfth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.21 Å. In the thirteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.22 Å. In the fourteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.42 Å. In the fifteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.30 Å. In the sixteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.21 Å. In the seventeenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.30 Å. In the eighteenth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.18 Å. In the nineteenth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.92–3.23 Å. In the twentieth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.24 Å. In the twenty-first Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.21 Å. In the twenty-second Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.18 Å. In the twenty-third Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.35 Å. In the twenty-fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.29 Å. In the twenty-fifth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.90–3.37 Å. In the twenty-sixth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.36 Å. In the twenty-seventh Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.28 Å. In the twenty-eighth Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face, edge, and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.91–3.22 Å. In the twenty-ninth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.20 Å. In the thirtieth Sm site, Sm is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.42 Å. In the thirty-first Sm site, Sm is bonded to eight Se atoms to form a mixture of distorted face and corner-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.24 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.63–2.93 Å. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.62–2.94 Å. In the third Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Cu–Se bond distances ranging from 2.67–2.85 Å. There are forty-eight inequivalent Se sites. In the first Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with four SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 46–48°. In the second Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the third Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with six SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the fourth Se site, Se is bonded in a 5-coordinate geometry to five Sm atoms. In the fifth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with four SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with two SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 42–86°. In the sixth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with seven SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and a faceface with one SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 22–87°. In the seventh Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with eight SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with five SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm6 octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the eighth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with six SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and a faceface with one SeSm5 square pyramid. The corner-sharing octahedra tilt angles range from 17–48°. In the ninth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 16–48°. In the tenth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with five SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 21–87°. In the eleventh Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with five SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with three SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 20–89°. In the twelfth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with eight SeSm5Cu octahedra, corners with four SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with four SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 22–87°. In the thirteenth Se site, Se is bonded to five Sm atoms to form SeSm5 square pyramids that share corners with eight SeSm6 octahedra, corners with five SeSm5 square pyramids, edges with two SeSm6 octahedra, edges with six SeSm5 square pyramids, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 19–52°. In the fourteenth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with eight SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with two SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and a faceface with one SeSm5 square pyramid. The corner-sharing octahedra tilt angles range from 17–48°. In the fifteenth Se site, Se is bonded to five Sm atoms to form distorted SeSm5 square pyramids that share corners with six SeSm5Cu octahedra, corners with two SeSm5 square pyramids, edges with three SeSm5Cu octahedra, edges with four SeSm5 square pyramids, and faces with two SeSm5Cu octahedra. The corner-sharing octahedra tilt angles range from 20–51°. In the sixteenth Se site, Se is bonded to five Sm and one Cu atom to form distorted SeSm5Cu octahedra that share corners with seven SeSm5Cu octahedra, corners with seven SeSm5 square pyramids, edges with four SeSm5Cu octahedra, edges with three SeSm5 square pyramids, a faceface with one SeSm5Cu octahedra, and faces with two SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 17–48°. In the seventeenth Se site, Se is bonded to six Sm atoms to form distorted SeSm6 octahedra that share corners with eight SeSm6 octahedra, corners with seven SeSm5 square pyramids, edges with three SeSm6 octahedra, edges with three SeSm5 square pyramids, faces with two SeSm6 octahedra, and faces with three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8(WO3)19 by Materials Project

Na8(WO3)19 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.76 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.80 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Na–O bond lengths. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Na–O bond lengths. There are ten inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.87–2.05 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.94–1.99 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.90–2.02 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are five shorter (1.95 Å) and one longer (2.06 Å) W–O bond lengths. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.02 Å) W–O bond length. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.95 Å) W–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the eighth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the ninth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded to four equivalent Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner and edge-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O site, O is bonded in a linear geometry to two W atoms. In the fourteenth O site, O is bonded in a linear geometry to two W atoms. In the fifteenth O site, O is bonded in a linear geometry to two W atoms. In the sixteenth O site, O is bonded in a linear geometry to two W atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the nineteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg14MnGa by Materials Project

Mg14MnGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are ten 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 GaMg10Mn2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent MnMg10Ga2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Ga2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent GaMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.21 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Ga atoms to form distorted MgMg8Mn2Ga2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent MnMg10Ga2 cuboctahedra, edges with two equivalent GaMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Ga2 cuboctahedra, faces with two equivalent MnMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.15 Å. There are one shorter (3.10 Å) and one longer (3.18 Å) Mg–Mn bond lengths. There are one shorter (3.12 Å) and one longer (3.16 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Ga2 cuboctahedra, corners with four equivalent GaMg10Mn2 cuboctahedra, corners with ten MgMg8Mn2Ga2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Ga2 cuboctahedra, corners with four equivalent GaMg10Mn2 cuboctahedra, corners with ten MgMg8Mn2Ga2 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 sixth Mg site, Mg is bonded to ten Mg, one Mn, and one Ga atom to form distorted MgMg10MnGa cuboctahedra that share corners with eighteen MgMg10MnGa cuboctahedra, edges with two equivalent MnMg10Ga2 cuboctahedra, edges with two equivalent GaMg10Mn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one MnMg10Ga2 cuboctahedra, a faceface with one GaMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.19 Å. The Mg–Mn bond length is 3.04 Å. The Mg–Ga bond length is 3.04 Å. In the seventh Mg site, Mg is bonded to ten Mg, one Mn, and one Ga atom to form distorted MgMg10MnGa cuboctahedra that share corners with eighteen MgMg10MnGa cuboctahedra, edges with two equivalent MnMg10Ga2 cuboctahedra, edges with two equivalent GaMg10Mn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one MnMg10Ga2 cuboctahedra, a faceface with one GaMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.19 Å. The Mg–Mn bond length is 3.04 Å. The Mg–Ga bond length is 3.04 Å. In the eighth Mg site, Mg is bonded to eleven Mg and one Mn atom to form distorted MgMg11Mn cuboctahedra that share corners with eighteen MgMg10MnGa cuboctahedra, edges with two equivalent MnMg10Ga2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one MnMg10Ga2 cuboctahedra, faces with three equivalent GaMg10Mn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. The Mg–Mn bond length is 3.07 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Ga atom to form distorted MgMg11Ga cuboctahedra that share corners with eighteen MgMg10MnGa cuboctahedra, edges with two equivalent GaMg10Mn2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one GaMg10Mn2 cuboctahedra, faces with three equivalent MnMg10Ga2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Ga bond length is 3.09 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MnMg10Ga2 cuboctahedra, corners with four equivalent GaMg10Mn2 cuboctahedra, corners with ten MgMg8Mn2Ga2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. Mn is bonded to ten Mg and two equivalent Ga atoms to form MnMg10Ga2 cuboctahedra that share corners with six equivalent MnMg10Ga2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent GaMg10Mn2 cuboctahedra, edges with sixteen MgMg8Mn2Ga2 cuboctahedra, faces with two equivalent GaMg10Mn2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mn–Ga bond lengths are 3.14 Å. Ga is bonded to ten Mg and two equivalent Mn atoms to form GaMg10Mn2 cuboctahedra that share corners with six equivalent GaMg10Mn2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent MnMg10Ga2 cuboctahedra, edges with sixteen MgMg8Mn2Ga2 cuboctahedra, faces with two equivalent MnMg10Ga2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on LiMg14Nb by Materials Project

LiMg14Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Nb atoms to form LiMg10Nb2 cuboctahedra that share corners with six equivalent LiMg10Nb2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent NbLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Nb2 cuboctahedra, faces with two equivalent NbLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.06–3.21 Å. Both Li–Nb bond lengths are 3.19 Å. There are ten 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 NbLi2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent LiMg10Nb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiMg10Nb2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent NbLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Nb atoms to form distorted MgLi2Mg8Nb2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent LiMg10Nb2 cuboctahedra, edges with two equivalent NbLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Nb2 cuboctahedra, faces with two equivalent LiMg10Nb2 cuboctahedra, faces with two equivalent NbLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.24 Å. Both Mg–Nb bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiMg10Nb2 cuboctahedra, corners with four equivalent NbLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Nb2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.19 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiMg10Nb2 cuboctahedra, corners with four equivalent NbLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Nb2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.19 Å. In the sixth Mg site, Mg is bonded to one Li, ten Mg, and one Nb atom to form distorted MgLiMg10Nb cuboctahedra that share corners with eighteen MgLiMg10Nb cuboctahedra, edges with two equivalent LiMg10Nb2 cuboctahedra, edges with two equivalent NbLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one LiMg10Nb2 cuboctahedra, a faceface with one NbLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.26 Å. The Mg–Nb bond length is 3.03 Å. In the seventh Mg site, Mg is bonded to one Li and eleven Mg atoms to form distorted MgLiMg11 cuboctahedra that share corners with eighteen MgLiMg10Nb cuboctahedra, edges with two equivalent LiMg10Nb2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one LiMg10Nb2 cuboctahedra, faces with three equivalent NbLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the eighth Mg site, Mg is bonded to eleven Mg and one Nb atom to form distorted MgMg11Nb cuboctahedra that share corners with eighteen MgLiMg10Nb cuboctahedra, edges with two equivalent NbLi2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one NbLi2Mg10 cuboctahedra, faces with three equivalent LiMg10Nb2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Mg bond length is 3.26 Å. The Mg–Nb bond length is 3.04 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiMg10Nb2 cuboctahedra, corners with four equivalent NbLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Nb2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.18 Å. In the tenth Mg site, Mg is bonded to one Li, ten Mg, and one Nb atom to form distorted MgLiMg10Nb cuboctahedra that share corners with eighteen MgLiMg10Nb cuboctahedra, edges with two equivalent LiMg10Nb2 cuboctahedra, edges with two equivalent NbLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one LiMg10Nb2 cuboctahedra, a faceface with one NbLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. The Mg–Li bond length is 3.06 Å. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. The Mg–Nb bond length is 3.03 Å. Nb is bonded to two equivalent Li and ten Mg atoms to form NbLi2Mg10 cuboctahedra that share corners with six equivalent NbLi2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent LiMg10Nb2 cuboctahedra, edges with sixteen MgLi2Mg8Nb2 cuboctahedra, faces with two equivalent LiMg10Nb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3Yb2(ReO6)2 by Materials Project

BaSr3Yb2(ReO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are six shorter (2.95 Å) and six longer (2.96 Å) Ba–O bond lengths. 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 six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Sr–O bond lengths. 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 three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are nine shorter (2.95 Å) and three longer (2.96 Å) Sr–O bond lengths. 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 three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are three shorter (2.94 Å) and nine longer (2.95 Å) Sr–O bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six ReO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six ReO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.23 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six YbO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.93 Å) and three longer (1.94 Å) Re–O bond length. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six YbO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.93 Å) and three longer (1.94 Å) Re–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Sr2+, one Yb3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Yb3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Yb3+, and one Re5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Yb3+, and one Re5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb14(P8Ir11)3 by Materials Project

Tb14(Ir11P8)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.13–3.40 Å. There are a spread of Tb–P bond distances ranging from 2.95–3.16 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.98–3.35 Å. There are a spread of Tb–P bond distances ranging from 2.96–3.13 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.98–3.36 Å. There are a spread of Tb–P bond distances ranging from 2.98–3.14 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.97–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.96–3.13 Å. In the fifth Tb site, Tb is bonded in a 7-coordinate geometry to eight Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.03–3.39 Å. There are a spread of Tb–P bond distances ranging from 2.98–3.16 Å. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.37 Å. There are a spread of Tb–P bond distances ranging from 3.02–3.14 Å. In the seventh Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.42 Å. There are a spread of Tb–P bond distances ranging from 3.04–3.14 Å. In the eighth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.38 Å. There are a spread of Tb–P bond distances ranging from 3.02–3.15 Å. In the ninth Tb site, Tb is bonded to six Ir and six P atoms to form distorted TbP6Ir6 cuboctahedra that share a cornercorner with one IrTb4P4Ir4 cuboctahedra, edges with four IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir6 cuboctahedra, and faces with two equivalent IrTb3P4Ir5 cuboctahedra. There are a spread of Tb–Ir bond distances ranging from 3.01–3.09 Å. There are a spread of Tb–P bond distances ranging from 2.91–3.13 Å. In the tenth Tb site, Tb is bonded to ten Ir and six P atoms to form distorted TbP6Ir10 cuboctahedra that share corners with four IrTb4P4Ir4 cuboctahedra, edges with four IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Tb–Ir bond distances ranging from 2.98–3.53 Å. There are a spread of Tb–P bond distances ranging from 2.95–3.12 Å. In the eleventh Tb site, Tb is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.11–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.89–3.07 Å. In the twelfth Tb site, Tb is bonded in a 12-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.14–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.89–3.13 Å. In the thirteenth Tb site, Tb is bonded in a 12-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.12–3.28 Å. There are a spread of Tb–P bond distances ranging from 2.91–3.09 Å. In the fourteenth Tb site, Tb is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.11–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.88–3.08 Å. There are thirty-three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to four Tb, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are a spread of Ir–P bond distances ranging from 2.30–2.45 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. There are two shorter (2.77 Å) and two longer (2.79 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.33–2.45 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are a spread of Ir–P bond distances ranging from 2.33–2.45 Å. In the fourth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.79 Å. There are a spread of Ir–P bond distances ranging from 2.35–2.43 Å. In the fifth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with three IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir6 cuboctahedra, and faces with three IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.83 Å. There are a spread of Ir–P bond distances ranging from 2.30–2.61 Å. In the sixth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with seven IrTb4P4Ir4 cuboctahedra, an edgeedge with one IrTb3P4Ir5 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.81 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.62 Å. In the seventh Ir site, Ir is bonded in a 10-coordinate geometry to three Tb, three Ir, and four P atoms. There are one shorter (2.73 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.30–2.70 Å. In the eighth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with five IrTb4P4Ir4 cuboctahedra, an edgeedge with one IrTb3P4Ir5 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with five IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.81 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.63 Å. In the ninth Ir site, Ir is bonded in a 11-coordinate geometry to three Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are two shorter (2.45 Å) and two longer (2.51 Å) Ir–P bond lengths. In the tenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.62 Å) Ir–P bond lengths. In the eleventh Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.63 Å) Ir–P bond lengths. In the twelfth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.63 Å) Ir–P bond lengths. In the thirteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.33–2.35 Å. In the fourteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.33 Å. In the fifteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.33 Å. In the sixteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.34 Å. In the seventeenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.90 Å. There are a spread of Ir–P bond distances ranging from 2.34–2.51 Å. In the eighteenth Ir site, Ir is bonded in a 12-coordinate geometry to five Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.50 Å. In the nineteenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–P bond distances ranging from 2.28–2.53 Å. In the twentieth Ir site, Ir is bonded in a 12-coordinate geometry to five Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.50 Å. In the twenty-first Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–P bond distances ranging from 2.38–2.49 Å. In the twenty-second Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with two equivalent TbP6Ir10 cuboctahedra, corners with six IrTb4P4Ir4 cuboctahedra, a faceface with one TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.84 Å. There are a spread of Ir–P bond distances ranging from 2.39–2.53 Å. In the twenty-third Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share a cornercorner with one TbP6Ir6 cuboctahedra, corners with four IrTb4P4Ir4 cuboctahedra, and faces with two equivalent IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.40–2.53 Å. In the twenty-fourth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with two equivalent TbP6Ir10 cuboctahedra, corners with five IrTb4P4Ir4 cuboctahedra, a faceface with one TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.39–2.52 Å. In the twenty-fifth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. All Ir–Ir bond lengths are 2.81 Å. There are two shorter (2.44 Å) and two longer (2.45 Å) Ir–P bond lengths. In the twenty-sixth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are two shorter (2.45 Å) and two longer (2.46 Å) Ir–P bond lengths. In the twenty-seventh Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with four IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir6 cuboctahedra, and faces with five IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.46–2.49 Å. In the twenty-eighth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with six IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.37–2.57 Å. In the twenty-ninth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with six IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir6 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.37–2.59 Å. In the thirtieth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with eight IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir10 cuboctahedra, and faces with seven IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond di

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Ni12Sn by Materials Project

Ni12Ga3Sn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with twelve NiNi8Sn4 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa2Ni8Sn2 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. All Ni–Ni bond lengths are 2.63 Å. All Ni–Sn bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiNi8Sn4 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with sixteen NiGa2Ni8Sn2 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Ga, and two equivalent Sn atoms to form NiGa2Ni8Sn2 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with sixteen NiNi8Sn4 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Ga bond lengths are 2.52 Å. Both Ni–Sn bond lengths are 2.63 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Ni–Ga bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with eight GaNi12 cuboctahedra, edges with twenty-four NiNi8Sn4 cuboctahedra, a faceface with one SnNi12 cuboctahedra, faces with five GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. In the second Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with twelve GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with six GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with twelve NiNi8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4ZrAl15 by Materials Project

Al15Ho4Zr is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight HoAl12 cuboctahedra, edges with twenty-four AlHo2Zr2Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with five HoAl12 cuboctahedra, and faces with twelve AlHo4Al8 cuboctahedra. There are four shorter (2.98 Å) and eight longer (3.00 Å) Ho–Al bond lengths. In the second Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with twelve HoAl12 cuboctahedra, edges with twenty-four AlHo4Al8 cuboctahedra, faces with six HoAl12 cuboctahedra, and faces with twelve AlHo4Al8 cuboctahedra. There are four shorter (2.98 Å) and eight longer (2.99 Å) Ho–Al bond lengths. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent HoAl12 cuboctahedra, edges with twenty-four AlHo2Zr2Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlHo2Zr2Al8 cuboctahedra. There are eight shorter (2.93 Å) and four longer (2.98 Å) Zr–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight equivalent Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent HoAl12 cuboctahedra, edges with sixteen equivalent AlHo2Zr2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlHo2Zr2Al8 cuboctahedra. All Al–Al bond lengths are 2.93 Å. In the second Al site, Al is bonded to four equivalent Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent HoAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlHo2Zr2Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.01 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four equivalent Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHo4Al8 cuboctahedra, edges with eight HoAl12 cuboctahedra, edges with sixteen AlHo4Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen AlHo4Al8 cuboctahedra. There are four shorter (2.98 Å) and four longer (2.99 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent Ho, two equivalent Zr, and eight Al atoms to form distorted AlHo2Zr2Al8 cuboctahedra that share corners with twelve AlHo2Zr2Al8 cuboctahedra, edges with four equivalent HoAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å. In the fifth Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHo2Zr2Al8 cuboctahedra, edges with eight HoAl12 cuboctahedra, edges with sixteen AlHo4Al8 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with fourteen AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å. In the sixth Al site, Al is bonded to four equivalent Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHo4Al8 cuboctahedra, edges with eight equivalent HoAl12 cuboctahedra, edges with sixteen AlHo4Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrMg2(TeO6)2 by Materials Project

Ba3SrMg2(TeO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m 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 six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TeO6 octahedra. There are six shorter (2.89 Å) and six longer (2.92 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TeO6 octahedra. There are nine shorter (2.89 Å) and three longer (2.90 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 three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.90 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TeO6 octahedra. There are six shorter (2.87 Å) and six longer (2.89 Å) Sr–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–O bond lengths are 2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.13 Å) and three longer (2.14 Å) Mg–O bond lengths. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent Sr2+, one Mg2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Mg2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Mg2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Fe2CoNiO12 by Materials Project

Sr4Fe2CoNiO12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first 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, a faceface with one NiO6 octahedra, faces with three equivalent CoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 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, a faceface with one CoO6 octahedra, a faceface with one NiO6 octahedra, and faces with six FeO6 octahedra. There are nine shorter (2.76 Å) and three longer (2.77 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with three equivalent CoO6 octahedra, and faces with three equivalent NiO6 octahedra. There are nine shorter (2.76 Å) and three longer (2.77 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, faces with three equivalent NiO6 octahedra, and faces with four FeO6 octahedra. There are nine shorter (2.76 Å) and three longer (2.79 Å) Sr–O bond lengths. 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 NiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.91 Å) and three longer (1.96 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 three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.96 Å) and three longer (1.99 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent NiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.87 Å) and three longer (1.93 Å) Co–O bond length. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (1.98 Å) and three longer (2.03 Å) Ni–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four OSr4FeNi octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr, one Fe, and one Ni atom to form a mixture of distorted corner, edge, and face-sharing OSr4FeNi octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to four Sr, one Fe, and one Co atom to form a mixture of distorted corner, edge, and face-sharing OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded to four Sr, one Co, and one Ni atom to form distorted OSr4CoNi octahedra that share corners with twenty-two OSr4Fe2 octahedra, edges with four OSr4FeNi octahedra, and faces with eight OSr4FeNi octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Pd15Pb by Materials Project

Pd15Tl4Pb is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with twelve PdPd8Pb4 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen equivalent PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Pb bond lengths are 2.90 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdPd8Pb4 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdPd8Pb4 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.91 Å) Pd–Pd bond lengths. All Pd–Tl bond lengths are 2.90 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd8 cuboctahedra, edges with eight TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. In the fourth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdPd8Pb4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdPd8Pb4 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. Both Pd–Tl bond lengths are 2.91 Å. Both Pd–Pb bond lengths are 2.90 Å. In the fifth Pd site, Pd is bonded to eight Pd and four Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with eight TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. In the sixth Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd8 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.90 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight TlPd12 cuboctahedra, edges with twenty-four PdTl2Pd8Pb2 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra. In the second Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with twelve TlPd12 cuboctahedra, edges with twenty-four PdTl4Pd8 cuboctahedra, faces with six TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight equivalent TlPd12 cuboctahedra, edges with twenty-four PdTl2Pd8Pb2 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with twelve PdTl2Pd8Pb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCu4Ni15 by Materials Project

Ni15Cu4Ga is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent CuNi12 cuboctahedra, edges with sixteen equivalent NiGa2Cu2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa2Cu2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Ga bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with four equivalent CuNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiCu4Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Cu bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with twelve NiCu4Ni8 cuboctahedra, edges with eight CuNi12 cuboctahedra, edges with sixteen NiCu4Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiCu4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Cu bond lengths are 2.51 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Cu, and two equivalent Ga atoms to form NiGa2Cu2Ni8 cuboctahedra that share corners with twelve NiGa2Cu2Ni8 cuboctahedra, edges with four equivalent CuNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent CuNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. Both Ni–Cu bond lengths are 2.50 Å. Both Ni–Ga bond lengths are 2.51 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with twelve NiGa2Cu2Ni8 cuboctahedra, edges with eight CuNi12 cuboctahedra, edges with sixteen NiCu4Ni8 cuboctahedra, faces with four CuNi12 cuboctahedra, and faces with fourteen NiCu4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Cu bond lengths are 2.50 Å. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with twelve NiCu4Ni8 cuboctahedra, edges with eight equivalent CuNi12 cuboctahedra, edges with sixteen NiCu4Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiCu4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Cu bond lengths are 2.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Ni atoms to form CuNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight CuNi12 cuboctahedra, edges with twenty-four NiGa2Cu2Ni8 cuboctahedra, a faceface with one GaNi12 cuboctahedra, faces with five CuNi12 cuboctahedra, and faces with twelve NiCu4Ni8 cuboctahedra. In the second Cu site, Cu is bonded to twelve Ni atoms to form CuNi12 cuboctahedra that share corners with twelve CuNi12 cuboctahedra, edges with twenty-four NiCu4Ni8 cuboctahedra, faces with six CuNi12 cuboctahedra, and faces with twelve NiCu4Ni8 cuboctahedra. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent CuNi12 cuboctahedra, edges with twenty-four NiGa2Cu2Ni8 cuboctahedra, faces with two equivalent CuNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa2Cu2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La15(NiO4)8 by Materials Project

La15(NiO4)8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.94 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.82 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.80 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.87 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.81 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.75 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.77 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.90 Å. In the eleventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.78 Å. There are six inequivalent Ni+2.38+ sites. In the first Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ni–O bond distances ranging from 1.91–2.31 Å. In the second Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ni–O bond distances ranging from 1.94–2.33 Å. In the third Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ni–O bond distances ranging from 1.94–2.24 Å. In the fourth Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Ni–O bond distances ranging from 1.92–2.37 Å. In the fifth Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ni–O bond distances ranging from 1.94–2.26 Å. In the sixth Ni+2.38+ site, Ni+2.38+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and one Ni+2.38+ atom to form distorted OLa4Ni square pyramids that share corners with eight OLa4Ni2 octahedra, corners with seven OLa4Ni square pyramids, edges with two equivalent OLa5Ni octahedra, faces with two equivalent OLa4Ni2 octahedra, and faces with two equivalent OLa3Ni2 square pyramids. The corner-sharing octahedra tilt angles range from 12–56°. In the second O2- site, O2- is bonded to three La3+ and two Ni+2.38+ atoms to form distorted OLa3Ni2 square pyramids that share corners with six OLa4Ni2 octahedra, corners with three OLa3Ni2 square pyramids, an edgeedge with one OLa4Ni2 octahedra, edges with four OLa4Ni square pyramids, faces with two OLa4Ni2 octahedra, and a faceface with one OLa4Ni square pyramid. The corner-sharing octahedra tilt angles range from 6–54°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the fourth O2- site, O2- is bonded to three La3+ and two Ni+2.38+ atoms to form distorted OLa3Ni2 square pyramids that share corners with three OLa5Ni octahedra, corners with three OLa4Ni square pyramids, an edgeedge with one OLa4Ni2 octahedra, edges with four OLa3Ni2 square pyramids, and faces with two OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 10–50°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the sixth O2- site, O2- is bonded to four La3+ and one Ni+2.38+ atom to form distorted OLa4Ni square pyramids that share corners with seven OLa4Ni2 octahedra, corners with seven OLa4Ni square pyramids, edges with two equivalent OLa3Ni2 square pyramids, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. In the seventh O2- site, O2- is bonded to five La3+ and one Ni+2.38+ atom to form distorted OLa5Ni octahedra that share corners with eleven OLa4Ni2 octahedra, corners with three OLa3Ni2 square pyramids, edges with two OLa5Ni octahedra, edges with three OLa4Ni square pyramids, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. In the eighth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with four OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, edges with two OLa4Ni2 octahedra, faces with five OLa4Ni2 octahedra, and faces with two OLa3Ni2 square pyramids. The corner-sharing octahedra tilt angles range from 1–52°. In the ninth O2- site, O2- is bonded to four La3+ and one Ni+2.38+ atom to form distorted OLa4Ni square pyramids that share corners with nine OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, edges with three OLa5Ni octahedra, edges with two OLa3Ni2 square pyramids, and faces with two OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. In the tenth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with five OLa5Ni octahedra, corners with four OLa4Ni square pyramids, edges with two OLa4Ni2 octahedra, faces with four OLa4Ni2 octahedra, and faces with three OLa4Ni square pyramids. The corner-sharing octahedra tilt angles range from 3–54°. In the eleventh O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with five OLa5Ni octahedra, corners with two OLa3Ni2 square pyramids, edges with two OLa4Ni2 octahedra, faces with four OLa4Ni2 octahedra, and faces with two OLa3Ni2 square pyramids. The corner-sharing octahedra tilt angles range from 3–52°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the thirteenth O2- site, O2- is bonded to five La3+ and one Ni+2.38+ atom to form distorted OLa5Ni octahedra that share corners with eleven OLa4Ni2 octahedra, corners with four OLa4Ni square pyramids, edges with three OLa5Ni octahedra, edges with two equivalent OLa4Ni square pyramids, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the fourteenth O2- site, O2- is bonded to five La3+ and one Ni+2.38+ atom to form distorted OLa5Ni octahedra that share corners with eleven OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, edges with three OLa5Ni octahedra, edges with two equivalent OLa4Ni square pyramids, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the fifteenth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with five OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, an edgeedge with one OLa4Ni2 octahedra, an edgeedge with one OLa3Ni2 square pyramid, and faces with seven OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the sixteenth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with five OLa4Ni2 octahedra, corners with three OLa3Ni2 square pyramids, edges with two OLa4Ni2 octahedra, faces with three OLa4Ni2 octahedra, and faces with two OLa3Ni2 square pyramids. The corner-sharing octahedra tilt angles range from 3–52°. In the seventeenth O2- site, O2- is bonded to four La3+ and two Ni+2.38+ atoms to form distorted OLa4Ni2 octahedra that share corners with three OLa4Ni2 octahedra, corners with five OLa4Ni square pyramids, an edgeedge with one OLa4Ni2 octahedra, an edgeedge with one OLa3Ni2 square pyramid, and faces with five OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–52°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.38+ atom. In the twentieth O2- site, O2- is bonded to four La3+ and one Ni+2.38+ atom to form distorted OLa4Ni square pyramids that share corners with twelve OLa4Ni2 octahedra, corners with four OLa4Ni square pyramids, edges with two equivalent OLa5Ni octahedra, edges with two equivalent OLa3Ni2 square pyramids, and faces with two equivalent OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 22–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Ga4Fe5)4 by Materials Project

Sc3(Fe5Ga4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Sc–Fe bond distances ranging from 3.16–3.33 Å. There are a spread of Sc–Ga bond distances ranging from 2.77–2.97 Å. In the second Sc site, Sc is bonded to ten Fe and eight Ga atoms to form distorted ScGa8Fe10 hexagonal bipyramids that share a cornercorner with one FeSc2Ga5Fe5 cuboctahedra, corners with four equivalent ScGa8Fe10 hexagonal bipyramids, edges with two equivalent FeScGa6Fe4 cuboctahedra, faces with twenty-two FeScGa6Fe4 cuboctahedra, and faces with two equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Sc–Fe bond distances ranging from 3.20–3.30 Å. There are a spread of Sc–Ga bond distances ranging from 2.76–2.94 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Sc–Fe bond distances ranging from 3.16–3.31 Å. There are a spread of Sc–Ga bond distances ranging from 2.80–2.99 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded to one Sc, four Fe, and six Ga atoms to form distorted FeScGa6Fe4 cuboctahedra that share corners with fifteen FeScGa6Fe4 cuboctahedra, edges with seven FeSc2Ga6Fe4 cuboctahedra, an edgeedge with one ScGa8Fe10 hexagonal bipyramid, faces with seven FeScGa6Fe4 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are a spread of Fe–Fe bond distances ranging from 2.49–2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.57 Å. In the second Fe site, Fe is bonded to two Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with thirteen FeSc2Ga5Fe5 cuboctahedra, edges with six FeSc2Ga6Fe4 cuboctahedra, faces with twelve FeSc2Ga5Fe5 cuboctahedra, and faces with two equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Fe bond distances ranging from 2.42–2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.60 Å. In the third Fe site, Fe is bonded to two Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, edges with seven FeSc2Ga5Fe5 cuboctahedra, and faces with twelve FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.53 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.59 Å. In the fourth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.53 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.58 Å. In the fifth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with seventeen FeScGa6Fe4 cuboctahedra, edges with six FeScGa6Fe4 cuboctahedra, faces with eight FeSc2Ga5Fe5 cuboctahedra, and faces with four equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Fe bond distances ranging from 2.47–2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.61 Å. In the sixth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.54 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.59 Å. In the seventh Fe site, Fe is bonded to two equivalent Sc, six Fe, and four Ga atoms to form distorted FeSc2Ga4Fe6 cuboctahedra that share corners with twelve FeSc2Ga5Fe5 cuboctahedra, edges with six FeSc2Ga5Fe5 cuboctahedra, faces with fourteen FeSc2Ga5Fe5 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are one shorter (2.79 Å) and one longer (2.80 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.64–2.67 Å. In the eighth Fe site, Fe is bonded to two equivalent Sc, six Fe, and four Ga atoms to form distorted FeSc2Ga4Fe6 cuboctahedra that share corners with twelve FeScGa6Fe4 cuboctahedra, edges with six FeSc2Ga4Fe6 cuboctahedra, and faces with fourteen FeSc2Ga5Fe5 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.83 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.64–2.67 Å. In the ninth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeScGa6Fe4 cuboctahedra, edges with nine FeScGa6Fe4 cuboctahedra, faces with seven FeScGa6Fe4 cuboctahedra, and faces with three equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.54–2.59 Å. In the tenth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeSc2Ga5Fe5 cuboctahedra, edges with seven FeSc2Ga5Fe5 cuboctahedra, faces with twelve FeSc2Ga5Fe5 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are a spread of Fe–Ga bond distances ranging from 2.51–2.63 Å. In the eleventh Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, edges with seven FeScGa6Fe4 cuboctahedra, and faces with twelve FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.51–2.64 Å. In the twelfth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, a cornercorner with one ScGa8Fe10 hexagonal bipyramid, edges with seven FeSc2Ga5Fe5 cuboctahedra, and faces with ten FeScGa6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.52–2.60 Å. In the thirteenth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeScGa6Fe4 cuboctahedra, edges with five FeSc2Ga6Fe4 cuboctahedra, faces with eleven FeSc2Ga5Fe5 cuboctahedra, and faces with three equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.53–2.62 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.51–2.63 Å. There are sixteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, eight Fe, and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, eight Fe, and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. The Ga–Ga bond length is 3.02 Å. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, seven Fe, and one Ga atom. The Ga–Ga bond length is 2.81 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. The Ga–Ga bond length is 2.80 Å. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. In the twelfth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. In the thirteenth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the fourteenth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the fifteenth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the sixteenth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗