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DOE OSTI2020

Materials Data on Dy2(Ga3Ru)3 by Materials Project

Dy2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.03–3.18 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to eight Ga atoms. There are four shorter (2.61 Å) and four longer (2.63 Å) Ru–Ga bond lengths. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Ru, and six Ga atoms. There are four shorter (2.72 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.82 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Ru, and six Ga atoms. There are two shorter (2.77 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Dy, three Ru, and three Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc3(Ga3Fe)2 by Materials Project

Sc3(FeGa3)2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three Fe and nine Ga atoms. There are a spread of Sc–Fe bond distances ranging from 2.91–3.13 Å. There are a spread of Sc–Ga bond distances ranging from 2.84–3.10 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to two Fe and eleven Ga atoms. There are one shorter (3.05 Å) and one longer (3.23 Å) Sc–Fe bond lengths. There are a spread of Sc–Ga bond distances ranging from 2.73–3.36 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five Sc, one Fe, and six Ga atoms to form FeSc5Ga6Fe cuboctahedra that share corners with five equivalent FeSc3Ga8Fe cuboctahedra, edges with two equivalent FeSc5Ga6Fe cuboctahedra, and faces with two equivalent FeSc3Ga8Fe cuboctahedra. The Fe–Fe bond length is 2.55 Å. There are a spread of Fe–Ga bond distances ranging from 2.40–2.61 Å. In the second Fe site, Fe is bonded to three Sc, one Fe, and eight Ga atoms to form a mixture of distorted corner and face-sharing FeSc3Ga8Fe cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.61–2.68 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Sc, three Fe, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to five Sc, two Fe, and four Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to five Sc, three Fe, and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Fe, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Hf11Ga10 by Materials Project

Hf11Ga10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Hf–Ga bond distances ranging from 3.03–3.23 Å. In the second Hf site, Hf is bonded to seven Ga atoms to form a mixture of distorted edge and face-sharing HfGa7 pentagonal bipyramids. There are a spread of Hf–Ga bond distances ranging from 2.62–3.09 Å. In the third 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 2.74–3.08 Å. In the fourth 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 2.71–2.94 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Hf atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Hf atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to seven Hf and four Ga atoms. There are two shorter (2.64 Å) and two longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to eight Hf atoms. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to eight Hf and two Ga atoms. The Ga–Ga bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
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Materials Data on La2Ga12Ni by Materials Project

La2NiGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of La–Ga bond distances ranging from 3.22–3.41 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.53 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. There are one shorter (2.50 Å) and four longer (2.66 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Ni, 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 four equivalent La and five Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to one La and three Ga atoms. The Ga–Ga bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Yb3(Ga2Ge3)2 by Materials Project

Yb3(Ga2Ge3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Ga and seven Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.23–3.52 Å. There are a spread of Yb–Ge bond distances ranging from 2.98–3.47 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to two equivalent Ga and seven Ge atoms. Both Yb–Ga bond lengths are 3.20 Å. There are a spread of Yb–Ge bond distances ranging from 2.90–3.35 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to five Ga and seven Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.00–3.47 Å. There are a spread of Yb–Ge bond distances ranging from 3.12–3.27 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three Yb and four Ge atoms. There are three shorter (2.51 Å) and one longer (2.57 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded to two equivalent Yb and four Ge atoms to form distorted edge-sharing GaYb2Ge4 tetrahedra. There are three shorter (2.53 Å) and one longer (2.58 Å) Ga–Ge bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Ge atoms. All Ga–Ge bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to four Yb and four Ge atoms. There are two shorter (2.54 Å) and two longer (2.62 Å) Ga–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two Ga, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, three Ga, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Yb, two equivalent Ga, and one Ge atom. In the fourth Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Yb, three Ga, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb and four Ga atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Yb, two Ga, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
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Materials Data on GdGa2Co by Materials Project

GdCoGa2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 8-coordinate geometry to four equivalent Co and ten Ga atoms. There are a spread of Gd–Co bond distances ranging from 3.09–3.13 Å. There are a spread of Gd–Ga bond distances ranging from 3.11–3.36 Å. In the second Gd site, Gd is bonded in a 8-coordinate geometry to four equivalent Co and ten Ga atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) Gd–Co bond lengths. There are a spread of Gd–Ga bond distances ranging from 3.11–3.36 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to four equivalent Gd and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.40–2.47 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to four equivalent Gd and five Ga atoms. There are three shorter (2.40 Å) and two longer (2.47 Å) Co–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Gd, one Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.55 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Gd, one Co, and two equivalent Ga atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Gd, four Co, and four equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.86–2.88 Å. In the fourth Ga site, Ga is bonded to four Gd, four Co, and four equivalent Ga atoms to form a mixture of distorted corner and face-sharing GaGd4Ga4Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tm2Ga8Fe by Materials Project

Tm2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share corners with eight equivalent TmGa12 cuboctahedra, edges with eight equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent GaTm4Ga8 cuboctahedra, and faces with five equivalent TmGa12 cuboctahedra. There are a spread of Tm–Ga bond distances ranging from 2.98–3.02 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 four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tm, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.98 Å. In the second Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tm and eight Ga atoms. There are two shorter (2.96 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tm, two equivalent Fe, and seven Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fourth Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent GaTm4Ga8 cuboctahedra, edges with eight equivalent TmGa12 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with eight equivalent GaTm4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Mn4Ga3Cu2 by Materials Project

Mn4Cu2Ga3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded to six Mn and five Ga atoms to form a mixture of distorted face and corner-sharing MnMn6Ga5 trigonal bipyramids. All Mn–Mn bond lengths are 2.75 Å. There are a spread of Mn–Ga bond distances ranging from 2.42–2.66 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Mn, six Cu, and six Ga atoms. There are one shorter (2.64 Å) and one longer (2.70 Å) Mn–Mn bond lengths. There are three shorter (2.76 Å) and three longer (2.78 Å) Mn–Cu bond lengths. There are three shorter (2.76 Å) and three longer (2.78 Å) Mn–Ga bond lengths. In the third Mn site, Mn is bonded in a 9-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. The Mn–Mn bond length is 2.58 Å. All Mn–Cu bond lengths are 2.77 Å. There are three shorter (2.75 Å) and three longer (2.77 Å) Mn–Ga bond lengths. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.58–2.75 Å. All Mn–Cu bond lengths are 2.79 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Ga bond lengths. In the fifth Mn site, Mn is bonded in a 10-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. All Mn–Cu bond lengths are 2.79 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Ga bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.42–2.68 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are three shorter (2.42 Å) and two longer (2.66 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to six equivalent Mn and five Ga atoms. There are three shorter (2.42 Å) and two longer (2.67 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to six equivalent Mn and five Cu atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Mn and two Cu atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to seven Mn and four Cu atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to eight Mn and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Y3Ga7Cu4 by Materials Project

Y3Cu4Ga7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to five Cu and ten Ga atoms. There are a spread of Y–Cu bond distances ranging from 3.02–3.38 Å. There are a spread of Y–Ga bond distances ranging from 3.04–3.37 Å. In the second Y site, Y is bonded to four equivalent Cu and eight Ga atoms to form distorted YGa8Cu4 cuboctahedra that share edges with two equivalent GaY4Ga4Cu4 cuboctahedra and faces with two equivalent YGa8Cu4 cuboctahedra. All Y–Cu bond lengths are 3.14 Å. There are a spread of Y–Ga bond distances ranging from 3.07–3.15 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Y, one Cu, and seven Ga atoms. The Cu–Cu bond length is 2.51 Å. There are a spread of Cu–Ga bond distances ranging from 2.55–2.79 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Y, one Cu, and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.45–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Cu, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.72 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Y, five Cu, and one Ga atom. The Ga–Ga bond length is 2.77 Å. In the third Ga site, Ga is bonded to four equivalent Y, four equivalent Cu, and four Ga atoms to form GaY4Ga4Cu4 cuboctahedra that share edges with two equivalent YGa8Cu4 cuboctahedra and faces with two equivalent GaY4Ga4Cu4 cuboctahedra. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four Y, two Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Eu3(Ga2Ge3)2 by Materials Project

Eu3(Ga2Ge3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 1-coordinate geometry to seven Ga and eight Ge atoms. There are a spread of Eu–Ga bond distances ranging from 3.25–3.83 Å. There are a spread of Eu–Ge bond distances ranging from 2.97–3.61 Å. In the second Eu site, Eu is bonded in a 10-coordinate geometry to five Ga and eight Ge atoms. There are a spread of Eu–Ga bond distances ranging from 3.01–3.56 Å. There are a spread of Eu–Ge bond distances ranging from 3.18–3.64 Å. In the third Eu site, Eu is bonded in a 6-coordinate geometry to six Ga and eight Ge atoms. There are a spread of Eu–Ga bond distances ranging from 3.29–3.59 Å. There are a spread of Eu–Ge bond distances ranging from 3.03–3.67 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three Eu and four Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.50–2.63 Å. In the second Ga site, Ga is bonded to five Eu and four Ge atoms to form a mixture of distorted face and edge-sharing GaEu5Ge4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.59 Å) Ga–Ge bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to five Eu and four Ge atoms. There are three shorter (2.58 Å) and one longer (2.61 Å) Ga–Ge bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to five Eu and four Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.58–2.69 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four Eu, two equivalent Ga, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Eu and four Ga atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Eu, three Ga, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Eu, two Ga, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fifth Ge site, Ge is bonded in a 3-coordinate geometry to three Eu, three Ga, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Eu, two Ga, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
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Materials Data on DyGa5Co by Materials Project

DyCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with four equivalent DyGa12 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with four equivalent GaDy4Ga8 cuboctahedra. There are eight shorter (2.98 Å) and four longer (2.99 Å) Dy–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with four equivalent GaDy4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.98 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. All Ga–Ga bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2(Ga3Rh)3 by Materials Project

Lu2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.99–3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.55–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, two equivalent Rh, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.79 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Lu, three Rh, and three Ga atoms. There are one shorter (2.73 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Lu, three Rh, and five Ga atoms. The Ga–Ga bond length is 2.83 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Rh, and six Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Y2(Ga3Rh)3 by Materials Project

Y2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.00–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.55–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.58–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Y, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.86 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Rh, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.81 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Y, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.97 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Rh, and six Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on UGa5Fe by Materials Project

UFeGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.97 Å) and four longer (3.03 Å) U–Ga bond lengths. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.50 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. There are one shorter (2.57 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. All Ga–Ga bond lengths are 3.03 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. The Ga–Ga bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
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Materials Data on NbCrGa by Materials Project

NbCrGa is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are a spread of Nb–Nb bond distances ranging from 2.95–3.13 Å. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ga atoms. The Nb–Nb bond length is 3.20 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ga bond distances ranging from 2.79–3.04 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are two shorter (3.05 Å) and one longer (3.13 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. In the fourth Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ga atoms. There are two shorter (3.05 Å) and one longer (3.20 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ga bond distances ranging from 2.79–3.04 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are one shorter (2.95 Å) and one longer (3.13 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Nb, two equivalent Cr, and four Ga atoms. Both Cr–Cr bond lengths are 2.34 Å. There are a spread of Cr–Ga bond distances ranging from 2.53–2.61 Å. In the second Cr site, Cr is bonded to six Nb, four Cr, and two equivalent Ga atoms to form distorted CrNb6Cr4Ga2 cuboctahedra that share corners with four equivalent CrNb6Cr4Ga2 cuboctahedra, corners with ten GaNb6Cr2Ga4 cuboctahedra, edges with two equivalent CrNb6Cr4Ga2 cuboctahedra, edges with four equivalent GaNb6Cr2Ga4 cuboctahedra, faces with four equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with eight GaNb6Cr6 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.52 Å) and one longer (2.61 Å) Cr–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Nb and six Cr atoms to form GaNb6Cr6 cuboctahedra that share corners with fourteen GaNb6Cr6 cuboctahedra, edges with six GaNb6Cr6 cuboctahedra, faces with four equivalent GaNb6Cr2Ga4 cuboctahedra, and faces with eight equivalent CrNb6Cr4Ga2 cuboctahedra. In the second Ga site, Ga is bonded to six Nb, two equivalent Cr, and four Ga atoms to form GaNb6Cr2Ga4 cuboctahedra that share corners with six equivalent CrNb6Cr4Ga2 cuboctahedra, corners with eight GaNb6Cr6 cuboctahedra, edges with two equivalent GaNb6Cr2Ga4 cuboctahedra, edges with four equivalent CrNb6Cr4Ga2 cuboctahedra, faces with two equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with ten GaNb6Cr6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.48–2.60 Å. In the third Ga site, Ga is bonded to six Nb, two equivalent Cr, and four equivalent Ga atoms to form GaNb6Cr2Ga4 cuboctahedra that share corners with six GaNb6Cr6 cuboctahedra, corners with eight equivalent CrNb6Cr4Ga2 cuboctahedra, edges with six GaNb6Cr6 cuboctahedra, faces with four equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with eight equivalent GaNb6Cr2Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGa2Ni3 by Materials Project

NdNi3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are a spread of Nd–Ni bond distances ranging from 3.08–3.17 Å. There are a spread of Nd–Ga bond distances ranging from 3.26–3.31 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to twelve Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.85–3.33 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three Nd, three Ni, and four Ga atoms. There are two shorter (2.57 Å) and one longer (2.69 Å) Ni–Ni bond lengths. There are one shorter (2.41 Å) and three longer (2.47 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Nd, three Ni, and four Ga atoms. There are two shorter (2.57 Å) and one longer (2.70 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.41–2.48 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Nd, three Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.57 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.48 Å. In the fourth Ni site, Ni is bonded to four Nd, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiNd4Ga4Ni4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.68 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded to four Nd, four Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiNd4Ga4Ni4 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.52–2.68 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.99 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Nd and six Ni atoms. In the fourth Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Nd, six Ni, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Ga4 by Materials Project

Cr3Ga4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to four equivalent Cr and eight Ga atoms. All Cr–Cr bond lengths are 2.53 Å. There are a spread of Cr–Ga bond distances ranging from 2.65–2.79 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and seven Ga atoms. The Cr–Cr bond length is 2.65 Å. There are a spread of Cr–Ga bond distances ranging from 2.49–2.53 Å. In the third Cr site, Cr is bonded in a 11-coordinate geometry to three Cr and eight Ga atoms. Both Cr–Cr bond lengths are 2.43 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.80 Å. In the fourth Cr site, Cr is bonded in a 9-coordinate geometry to two Cr and seven Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.52–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to six Cr atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.93 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the fourth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr and two Ga atoms. The Ga–Ga bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ga7 by Materials Project

Ba8Ga7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.55 Å) and three longer (3.57 Å) Ba–Ga bond lengths. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.59 Å) and three longer (3.64 Å) Ba–Ga bond lengths. In the third Ba site, Ba is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Ba–Ga bond distances ranging from 3.42–3.70 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ba–Ga bond distances ranging from 3.43–3.69 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ba and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.79 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ba and three Ga atoms. Both Ga–Ga bond lengths are 2.72 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗