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Materials Data on LiMg6Ga by Materials Project

LiMg6Ga is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Ga atoms to form LiMg10Ga2 cuboctahedra that share corners with six equivalent LiMg10Ga2 cuboctahedra, corners with twelve MgLi2Mg8Ga2 cuboctahedra, edges with four equivalent GaLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.07–3.15 Å. Both Li–Ga bond lengths are 3.09 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent LiMg10Ga2 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent LiMg10Ga2 cuboctahedra, edges with four equivalent GaLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. Both Mg–Ga bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Ga2 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent LiMg10Ga2 cuboctahedra, edges with sixteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with six equivalent GaLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Ga2 cuboctahedra. There are six shorter (3.10 Å) and one longer (3.12 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgMg10Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with twelve MgLi2Mg10 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.13 Å. There are one shorter (3.09 Å) and one longer (3.14 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.13 Å. There are one shorter (3.09 Å) and one longer (3.14 Å) Mg–Ga bond lengths. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Ga2 cuboctahedra, and faces with twelve MgLi2Mg8Ga2 cuboctahedra. The Mg–Mg bond length is 3.10 Å. Both Mg–Ga bond lengths are 3.11 Å. In the sixth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent LiMg10Ga2 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent LiMg10Ga2 cuboctahedra, edges with four equivalent GaLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. Both Mg–Ga bond lengths are 3.09 Å. In the seventh Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. Both Mg–Li bond lengths are 3.10 Å. There are a spread of Mg–Mg bond distances ranging from 3.09–3.13 Å. There are one shorter (3.09 Å) and one longer (3.14 Å) Mg–Ga bond lengths. Ga is bonded to two equivalent Li and ten Mg atoms to form GaLi2Mg10 cuboctahedra that share corners with six equivalent GaLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Ga2 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with fourteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on DyGa3 by Materials Project

DyGa3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Ga atoms to form a mixture of distorted face and corner-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.01–3.12 Å. In the second Dy site, Dy is bonded to twelve Ga atoms to form a mixture of face and corner-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.11 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Dy and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.86–3.12 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on MgGa by Materials Project

MgGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Mg and eight Ga atoms to form distorted MgMg4Ga8 cuboctahedra that share edges with four equivalent GaMg8Ga4 cuboctahedra, edges with six equivalent MgMg4Ga8 cuboctahedra, faces with two equivalent MgMg4Ga8 cuboctahedra, and faces with four equivalent GaMg8Ga4 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ga bond distances ranging from 2.93–3.14 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ga atoms. There are two shorter (3.04 Å) and one longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.93–3.11 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ga atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ga bond distances ranging from 2.93–3.11 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to seven Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 3.01 Å. In the second Ga site, Ga is bonded to eight Mg and four equivalent Ga atoms to form distorted GaMg8Ga4 cuboctahedra that share edges with four equivalent MgMg4Ga8 cuboctahedra, edges with six equivalent GaMg8Ga4 cuboctahedra, faces with two equivalent GaMg8Ga4 cuboctahedra, and faces with four equivalent MgMg4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on PrGa2Ni3 by Materials Project

PrNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.10 Å) and three longer (3.17 Å) Pr–Ni bond lengths. There are three shorter (3.27 Å) and six longer (3.31 Å) Pr–Ga bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to twelve Ni atoms. There are six shorter (2.85 Å) and six longer (3.33 Å) Pr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Pr, four Ni, and four Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.98 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.49 Å. In the second Ni site, Ni is bonded to four Pr, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiPr4Ga4Ni4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.69 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.99 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Pr, six Ni, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Ga12Pt by Materials Project

Ho4PtGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with twelve equivalent HoGa12 cuboctahedra, edges with twelve equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent HoGa12 cuboctahedra, faces with six equivalent GaHo4Ga8 cuboctahedra, and faces with two equivalent PtGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Ho–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share corners with twenty-four equivalent GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. All Pt–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ho, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.79 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 four equivalent GaHo4Ga8 cuboctahedra, corners with four equivalent PtGa6 octahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with six equivalent GaHo4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–Ga bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2AlGa3 by Materials Project

Sr2Ga3Al is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to nine Ga and three equivalent Al atoms to form a mixture of edge and face-sharing SrAl3Ga9 cuboctahedra. All Sr–Ga bond lengths are 3.48 Å. All Sr–Al bond lengths are 3.48 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the second Ga site, Ga is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Al atoms. All Ga–Al bond lengths are 2.54 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ga atoms. Al is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuGa3Ni2 by Materials Project

EuNi2Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 7-coordinate geometry to two equivalent Eu, eight equivalent Ni, and eleven Ga atoms. Both Eu–Eu bond lengths are 3.61 Å. There are four shorter (3.51 Å) and four longer (3.57 Å) Eu–Ni bond lengths. There are a spread of Eu–Ga bond distances ranging from 3.12–3.54 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Eu and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.39–2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Eu, four equivalent Ni, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Eu, four equivalent Ni, and three Ga atoms. Both Ga–Ga bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ga12Pt by Materials Project

Er4PtGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with twelve equivalent ErGa12 cuboctahedra, edges with twelve equivalent GaEr4Ga8 cuboctahedra, faces with six equivalent ErGa12 cuboctahedra, faces with six equivalent GaEr4Ga8 cuboctahedra, and faces with two equivalent PtGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.07 Å) Er–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share corners with twenty-four equivalent GaEr4Ga8 cuboctahedra and faces with eight equivalent ErGa12 cuboctahedra. All Pt–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Er, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.77 Å. 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 four equivalent GaEr4Ga8 cuboctahedra, corners with four equivalent PtGa6 octahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with six equivalent GaEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–Ga bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(Ga2Fe)4 by Materials Project

Gd(FeGa2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Ga atoms. All Gd–Fe bond lengths are 3.32 Å. There are four shorter (2.96 Å) and eight longer (3.17 Å) Gd–Ga bond lengths. Fe is bonded to two equivalent Gd, two equivalent Fe, and eight Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeGd2Ga8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å. There are four shorter (2.53 Å) and four longer (2.63 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Gd, four equivalent Fe, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.80 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Gd, four equivalent Fe, and five Ga atoms. The Ga–Ga bond length is 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn8Ga5 by Materials Project

Ga5Mn8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Mn and six Ga atoms. There are three shorter (2.63 Å) and three longer (2.70 Å) Mn–Mn bond lengths. There are three shorter (2.60 Å) and three longer (2.64 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to five Mn and six Ga atoms. All Mn–Mn bond lengths are 2.65 Å. There are a spread of Mn–Ga bond distances ranging from 2.55–2.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Mn and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to ten Mn and three Ga atoms. The Ga–Ga bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Na(GaAu2)2 by Materials Project

Na(Au2Ga)2 is beta Plutonium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 1-coordinate geometry to eleven Au and five Ga atoms. There are a spread of Na–Au bond distances ranging from 3.03–3.58 Å. There are a spread of Na–Ga bond distances ranging from 3.24–3.52 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 4-coordinate geometry to three equivalent Na, three Au, and three Ga atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.05 Å. There are a spread of Au–Ga bond distances ranging from 2.61–2.72 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to three equivalent Na, five Au, and four Ga atoms. There are a spread of Au–Au bond distances ranging from 2.96–3.04 Å. There are a spread of Au–Ga bond distances ranging from 2.67–2.86 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to three equivalent Na, three Au, and three Ga atoms. There are one shorter (2.82 Å) and one longer (2.83 Å) Au–Au bond lengths. There are a spread of Au–Ga bond distances ranging from 2.69–3.18 Å. In the fourth Au site, Au is bonded in a 11-coordinate geometry to two equivalent Na, five Au, and four Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.62–2.87 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Na and seven Au atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Na and seven Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa2 by Materials Project

MgGa2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with twelve MgMg6Ga6 cuboctahedra, corners with eighteen GaGa12 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, a faceface with one GaGa12 cuboctahedra, and faces with seven MgMg6Ga6 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are three shorter (2.99 Å) and three longer (3.03 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with twelve MgMg6Ga6 cuboctahedra, corners with eighteen GaGa12 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, a faceface with one GaGa12 cuboctahedra, and faces with seven MgMg6Ga6 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are three shorter (2.99 Å) and three longer (3.03 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with twelve MgMg6Ga6 cuboctahedra, corners with eighteen GaGa12 cuboctahedra, edges with eighteen GaGa12 cuboctahedra, faces with two MgMg6Ga6 cuboctahedra, and faces with six equivalent GaGa12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.07 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted GaMg3Ga3 cuboctahedra that share corners with six equivalent MgMg6Ga6 cuboctahedra, corners with eighteen GaGa12 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve GaGa12 cuboctahedra, and faces with two GaMg3Ga3 cuboctahedra. In the third Ga site, Ga is bonded to six Mg atoms to form distorted GaMg6 cuboctahedra that share corners with twelve MgMg6Ga6 cuboctahedra, corners with twelve equivalent GaMg3Ga3 cuboctahedra, edges with six equivalent GaMg6 cuboctahedra, edges with twelve MgMg6Ga6 cuboctahedra, and faces with two equivalent GaMg3Ga3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Ga2Cu)4 by Materials Project

Yb(CuGa2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Ga atoms. All Yb–Cu bond lengths are 3.40 Å. There are four shorter (3.08 Å) and eight longer (3.24 Å) Yb–Ga bond lengths. Cu is bonded to two equivalent Yb, two equivalent Cu, and eight Ga atoms to form a mixture of distorted face, edge, and corner-sharing CuYb2Ga8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. There are four shorter (2.60 Å) and four longer (2.71 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, four equivalent Cu, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.88 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six Ga atoms. Both Ga–Ga bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Hg3Cl8 by Materials Project

Hg3Ga2Cl8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded to two Hg1+ and four Cl1- atoms to form distorted HgHg2Cl4 octahedra that share corners with four GaCl4 tetrahedra and an edgeedge with one HgHg2Cl4 octahedra. There are one shorter (2.65 Å) and one longer (2.67 Å) Hg–Hg bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.58–3.68 Å. In the second Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one Hg1+ and one Cl1- atom. The Hg–Cl bond length is 2.56 Å. In the third Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one Hg1+ and four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.60–3.55 Å. There are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one HgHg2Cl4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ga–Cl bond distances ranging from 2.18–2.30 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with three equivalent HgHg2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Ga–Cl bond distances ranging from 2.18–2.27 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one Ga+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Hg1+ and one Ga+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one Ga+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to three Hg1+ and one Ga+2.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one Ga+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ and one Ga+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a water-like geometry to one Hg1+ and one Ga+2.50+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2Ga5Ni12 by Materials Project

Lu2Ni12Ga5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.86–3.26 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to twelve Ni and eight Ga atoms. There are six shorter (2.93 Å) and six longer (3.12 Å) Lu–Ni bond lengths. There are two shorter (2.96 Å) and six longer (3.18 Å) Lu–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to two Lu, six Ni, and four Ga atoms to form distorted NiLu2Ga4Ni6 cuboctahedra that share corners with four equivalent GaLu2Ga2Ni8 cuboctahedra, corners with twenty NiLu2Ga4Ni6 cuboctahedra, edges with two equivalent GaLu2Ga2Ni8 cuboctahedra, edges with three NiLu3Ga3Ni6 cuboctahedra, faces with four equivalent GaLu2Ga2Ni8 cuboctahedra, and faces with seventeen NiLu2Ga4Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.67 Å. There are two shorter (2.47 Å) and two longer (2.86 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded to three Lu, six Ni, and three Ga atoms to form distorted NiLu3Ga3Ni6 cuboctahedra that share corners with five equivalent GaLu2Ga2Ni8 cuboctahedra, corners with eighteen NiLu3Ga3Ni6 cuboctahedra, edges with three equivalent GaLu2Ga2Ni8 cuboctahedra, edges with seven NiLu3Ga3Ni6 cuboctahedra, faces with two equivalent GaLu2Ga2Ni8 cuboctahedra, and faces with eighteen NiLu2Ga4Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.43 Å. There are two shorter (2.42 Å) and one longer (2.62 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to one Lu, nine Ni, and four Ga atoms. There are one shorter (2.37 Å) and three longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to two equivalent Lu, eight Ni, and two equivalent Ga atoms to form distorted GaLu2Ga2Ni8 cuboctahedra that share corners with four equivalent GaLu2Ga2Ni8 cuboctahedra, corners with eighteen NiLu3Ga3Ni6 cuboctahedra, edges with ten NiLu3Ga3Ni6 cuboctahedra, faces with six equivalent GaLu2Ga2Ni8 cuboctahedra, and faces with twelve NiLu2Ga4Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Ga2Fe)4 by Materials Project

Nd(FeGa2)4 is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Ga atoms. All Nd–Fe bond lengths are 3.36 Å. There are four shorter (2.99 Å) and eight longer (3.21 Å) Nd–Ga bond lengths. Fe is bonded to two equivalent Nd, two equivalent Fe, and eight Ga atoms to form distorted FeNd2Ga8Fe2 cuboctahedra that share corners with eight equivalent GaNd2Ga6Fe4 cuboctahedra, corners with ten equivalent FeNd2Ga8Fe2 cuboctahedra, edges with four equivalent FeNd2Ga8Fe2 cuboctahedra, edges with four equivalent GaNd2Ga6Fe4 cuboctahedra, faces with six equivalent FeNd2Ga8Fe2 cuboctahedra, and faces with eight equivalent GaNd2Ga6Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å. There are four shorter (2.55 Å) and four longer (2.66 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, four equivalent Fe, and five Ga atoms. There are two shorter (2.74 Å) and three longer (2.80 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to two equivalent Nd, four equivalent Fe, and six Ga atoms to form distorted GaNd2Ga6Fe4 cuboctahedra that share corners with eight equivalent FeNd2Ga8Fe2 cuboctahedra, corners with ten equivalent GaNd2Ga6Fe4 cuboctahedra, edges with three equivalent GaNd2Ga6Fe4 cuboctahedra, edges with four equivalent FeNd2Ga8Fe2 cuboctahedra, faces with seven equivalent GaNd2Ga6Fe4 cuboctahedra, and faces with eight equivalent FeNd2Ga8Fe2 cuboctahedra. Both Ga–Ga bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Fe4Co8Si by Materials Project

Fe4Co8Ga3Si is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are a spread of Fe–Co bond distances ranging from 2.47–2.54 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are a spread of Fe–Co bond distances ranging from 2.41–2.49 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Ga atoms. There are three shorter (2.47 Å) and one longer (2.48 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe and four Ga atoms. There are three shorter (2.47 Å) and one longer (2.49 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Fe, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.50 Å. All Co–Si bond lengths are 2.45 Å. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four Fe, three equivalent Ga, and one Si atom. All Co–Ga bond lengths are 2.49 Å. The Co–Si bond length is 2.38 Å. In the fifth Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent Fe, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.50 Å. All Co–Si bond lengths are 2.45 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Co atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight Co atoms. Si is bonded in a distorted body-centered cubic geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11Ga7 by Materials Project

Ca11Ga7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted octahedral geometry to six equivalent Ga atoms. All Ca–Ga bond lengths are 3.53 Å. In the second Ca site, Ca is bonded in a cuboctahedral geometry to twelve equivalent Ca atoms. All Ca–Ca bond lengths are 3.82 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.21 Å) and three longer (3.29 Å) Ca–Ga bond lengths. In the fourth Ca site, Ca is bonded in a distorted square co-planar geometry to one Ca and four Ga atoms. There are two shorter (3.12 Å) and two longer (3.26 Å) Ca–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗