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DOE OSTI2020

Materials Data on Nd4Ga18Ni by Materials Project

Nd4NiGa18 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.34–3.44 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.28–3.61 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.56 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are one shorter (2.48 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and three Ga atoms. There are one shorter (2.59 Å) and two longer (2.63 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Nd and four Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. The Ga–Ga bond length is 2.47 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ga atoms.

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Materials Data on Y(Ga5Mo)8 by Materials Project

Y(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. Both Y–Mo bond lengths are 3.15 Å. All Y–Ga bond lengths are 2.97 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Y and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.62–2.66 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.54–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. There are one shorter (2.74 Å) and one longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two equivalent Ga atoms. There are one shorter (2.76 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one Y, two Mo, and five Ga atoms.

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Materials Data on Ga40SnMo8 by Materials Project

Mo8Ga40Sn crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.68 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.57–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.90 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–3.00 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.87 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.75 Å) and one longer (3.02 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, five Ga, and one Sn atom. The Ga–Sn bond length is 2.85 Å. Sn is bonded in a distorted octahedral geometry to six equivalent Ga atoms.

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Materials Data on Sc(Ga5Mo)8 by Materials Project

Sc(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc is bonded in a 8-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. Both Sc–Mo bond lengths are 3.07 Å. All Sc–Ga bond lengths are 2.88 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Sc and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.62–2.68 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.54–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.03 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.79 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.79 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one Sc, two Mo, and five Ga atoms.

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Materials Data on Ga40GeMo8 by Materials Project

Mo8Ga40Ge crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.67 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.58–2.71 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.89 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.99 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.96 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.78 Å) and one longer (3.03 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, five Ga, and one Ge atom. The Ga–Ge bond length is 2.75 Å. Ge is bonded in an octahedral geometry to six equivalent Ga atoms.

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Materials Data on Ga40AgMo8 by Materials Project

Mo8AgGa40 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to one Ag and nine Ga atoms. The Mo–Ag bond length is 3.05 Å. There are a spread of Mo–Ga bond distances ranging from 2.61–2.68 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.71 Å. Ag is bonded in a 6-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. All Ag–Ga bond lengths are 2.80 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.98 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.88 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.77 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, one Ag, and five Ga atoms.

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Materials Data on La(Ga5Mo)8 by Materials Project

La(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. Both La–Mo bond lengths are 3.25 Å. All La–Ga bond lengths are 3.08 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one La and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.62–2.68 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.57–2.71 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. There are one shorter (2.78 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and one Ga atom. The Ga–Ga bond length is 2.70 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two equivalent Ga atoms. There are one shorter (2.75 Å) and one longer (2.94 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one La, two Mo, and five Ga atoms.

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Materials Data on V6Ga7 by Materials Project

V6Ga7 is gamma-brass-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are six inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to four V and eight Ga atoms. There are a spread of V–V bond distances ranging from 2.69–2.82 Å. There are a spread of V–Ga bond distances ranging from 2.59–2.70 Å. In the second V site, V is bonded in a 12-coordinate geometry to five V and seven Ga atoms. There are a spread of V–V bond distances ranging from 2.61–2.81 Å. There are a spread of V–Ga bond distances ranging from 2.59–2.75 Å. In the third V site, V is bonded in a 2-coordinate geometry to five V and eight Ga atoms. There are two shorter (2.63 Å) and one longer (2.67 Å) V–V bond lengths. There are a spread of V–Ga bond distances ranging from 2.64–2.99 Å. In the fourth V site, V is bonded in a 3-coordinate geometry to four V and nine Ga atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) V–V bond lengths. There are a spread of V–Ga bond distances ranging from 2.62–2.94 Å. In the fifth V site, V is bonded in a 11-coordinate geometry to three V and ten Ga atoms. There are a spread of V–Ga bond distances ranging from 2.65–2.90 Å. In the sixth V site, V is bonded in a 12-coordinate geometry to seven V and five Ga atoms. The V–V bond length is 2.77 Å. There are a spread of V–Ga bond distances ranging from 2.69–2.73 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to seven V and four Ga atoms. There are two shorter (2.70 Å) and two longer (2.74 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to seven V and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.74 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms. There are two shorter (2.68 Å) and one longer (2.80 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms. The Ga–Ga bond length is 2.81 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to eight V and four Ga atoms. The Ga–Ga bond length is 2.64 Å.

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Materials Data on Hf3(CrGa2)2 by Materials Project

Hf3(CrGa2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.71–3.02 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Cr and eight Ga atoms. Both Hf–Cr bond lengths are 2.94 Å. There are a spread of Hf–Ga bond distances ranging from 2.92–3.12 Å. In the third Hf site, Hf is bonded in a 8-coordinate geometry to two equivalent Cr and eight Ga atoms. Both Hf–Cr bond lengths are 2.80 Å. There are a spread of Hf–Ga bond distances ranging from 2.76–3.25 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.94 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–2.93 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.95 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–2.94 Å. In the sixth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.99 Å. There are a spread of Hf–Ga bond distances ranging from 2.74–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to five Hf, two equivalent Cr, and five Ga atoms. There are one shorter (2.38 Å) and one longer (2.88 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.55–2.60 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Ga atoms. The Cr–Cr bond length is 2.47 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.71 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to seven Hf and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.69 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, two equivalent Cr, and three Ga atoms. The Ga–Ga bond length is 2.62 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four Hf, four Cr, and one Ga atom. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms.

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Materials Data on CeGa4Os by Materials Project

CeOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.51 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All Ce–Os bond lengths are 3.48 Å. There are a spread of Ce–Ga bond distances ranging from 2.99–3.45 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.59–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Ce and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.58–2.70 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded to six Ce and six Ga atoms to form face-sharing GaCe6Ga6 cuboctahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Os, and six Ga atoms. There are four shorter (2.70 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.81 Å. In the fourth Ga site, Ga is bonded in a 5-coordinate geometry to four Ce, two equivalent Os, and one Ga atom. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to three Ce, two Os, and four Ga atoms. The Ga–Ga bond length is 2.77 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to two Ce, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.80 Å.

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Materials Data on Er2Ga8Co by Materials Project

Er2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with eight equivalent ErGa12 cuboctahedra, edges with twelve GaEr4Ga8 cuboctahedra, faces with five equivalent ErGa12 cuboctahedra, and faces with eight GaEr4Ga8 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 2.97–3.02 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with twelve GaEr4Ga8 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with eight equivalent GaEr4Ga8 cuboctahedra, edges with four equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with nine GaEr4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. The Ga–Ga bond length is 2.57 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. Both Ga–Er bond lengths are 2.97 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. Both Ga–Er bond lengths are 2.97 Å. Both Ga–Ga bond lengths are 2.95 Å.

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Materials Data on PrGa4Os by Materials Project

PrOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All Pr–Os bond lengths are 3.53 Å. There are a spread of Pr–Ga bond distances ranging from 3.05–3.47 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.08–3.53 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.61–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Pr and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.59–2.68 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to three Pr, two Os, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.81 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Os, and six Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, three Os, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two Pr, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.77 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to four Pr, two equivalent Os, and one Ga atom. The Ga–Ga bond length is 2.78 Å. In the sixth Ga site, Ga is bonded to six Pr and six Ga atoms to form face-sharing GaPr6Ga6 cuboctahedra.

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Materials Data on Ho2Ga8Fe by Materials Project

Ho2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with eight equivalent HoGa12 cuboctahedra, edges with four equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent GaHo4Ga8 cuboctahedra, and faces with five equivalent HoGa12 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 2.99–3.03 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.47 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent Ga atoms. All Ga–Ga bond lengths are 3.07 Å. In the second Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with eight equivalent GaHo4Ga8 cuboctahedra, edges with four equivalent HoGa12 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with five equivalent GaHo4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Ho, two equivalent Fe, and seven Ga atoms. There are one shorter (2.54 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Ho, two equivalent Fe, and seven Ga atoms. The Ga–Ga bond length is 2.54 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Ho, two equivalent Fe, and seven Ga atoms. Both Ga–Ho bond lengths are 2.99 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Ho, two equivalent Fe, and seven Ga atoms. Both Ga–Ho bond lengths are 2.99 Å. Both Ga–Ga bond lengths are 2.95 Å.

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Materials Data on Ga21Rh4 by Materials Project

Rh4Ga21 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Rh4Ga21 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.45–2.73 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.48–2.78 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a linear geometry to two equivalent Rh and eight equivalent Ga atoms. There are four shorter (2.86 Å) and four longer (2.87 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a linear geometry to two Rh and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.88 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and three equivalent Ga atoms. There are one shorter (2.75 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted single-bond geometry to one Rh atom. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.87 Å. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. The Ga–Ga bond length is 2.70 Å.

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Materials Data on Ga41Mo8 by Materials Project

Mo8Ga41 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.71 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.63–3.01 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted hexagonal bipyramidal geometry to two equivalent Mo and six equivalent Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.01 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.00 Å. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms.

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DOE OSTI2020

Materials Data on Eu3Ga5 by Materials Project

Eu3Ga5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Eu sites. In the first Eu site, Eu is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.23–3.39 Å. In the second Eu site, Eu is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.23–3.38 Å. In the third Eu site, Eu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.15–3.44 Å. In the fourth Eu site, Eu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.16–3.44 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Eu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Eu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.78 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. The Ga–Ga bond length is 2.78 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. Both Ga–Ga bond lengths are 2.71 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Ga8Co by Materials Project

Sc2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with eight equivalent ScGa12 cuboctahedra, edges with twelve GaSc4Ga8 cuboctahedra, faces with five equivalent ScGa12 cuboctahedra, and faces with eight GaSc4Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.88–2.93 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.45 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.93 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. There are two shorter (2.86 Å) and four longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. Both Ga–Ga bond lengths are 2.86 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with eight equivalent GaSc4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with nine GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.94 Å. In the sixth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGa4Os by Materials Project

LaOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All La–Os bond lengths are 3.54 Å. There are a spread of La–Ga bond distances ranging from 3.06–3.50 Å. In the second La site, La is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of La–Ga bond distances ranging from 3.10–3.54 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.62–2.69 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent La and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.60–2.69 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to three La, two Os, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.83 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, two equivalent Os, and six Ga atoms. Both Ga–Ga bond lengths are 2.86 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, three Os, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two La, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.78 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to four La, two equivalent Os, and one Ga atom. The Ga–Ga bond length is 2.80 Å. In the sixth Ga site, Ga is bonded to six La and six Ga atoms to form face-sharing GaLa6Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗