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DOE OSTI2020

Materials Data on YbGa2Ge3 by Materials Project

YbGa2Ge3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to six Ga and seven Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.09–3.55 Å. There are a spread of Yb–Ge bond distances ranging from 3.11–3.23 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six Ga and nine Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.16–3.58 Å. There are a spread of Yb–Ge bond distances ranging from 3.06–3.68 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two Yb and four Ge atoms. There are three shorter (2.50 Å) and one longer (2.53 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Yb and four Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.50–2.61 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to three Yb and four Ge atoms. There are three shorter (2.55 Å) and one longer (2.60 Å) Ga–Ge bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Yb and four Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.50–2.57 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two Ga, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, one Ga, and three Ge atoms. The Ge–Ge bond length is 2.59 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, three Ga, and one Ge atom. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Yb, three Ga, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Yb and four Ga atoms. In the sixth Ge site, Ge is bonded in a 3-coordinate geometry to three equivalent Yb, three Ga, and one Ge atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Ga12Pd by Materials Project

Ce2PdGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.21–3.41 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.58 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.44 Å) and four longer (2.64 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to one Ce and three Ga atoms. The Ga–Ga bond length is 2.59 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YbGa5 by Materials Project

YbGa5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Yb–Ga bond distances ranging from 3.27–3.44 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. There are one shorter (2.45 Å) and four longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ga atoms. There are one shorter (2.48 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the fourth Ga site, Ga is bonded to four equivalent Yb and eight Ga atoms to form a mixture of distorted corner and face-sharing GaYb4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
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Materials Data on La2Ga12Pd by Materials Project

La2PdGa12 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 3.24–3.44 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.59 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.66 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one La and three Ga atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. The Ga–Ga bond length is 2.50 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ga3P3H6C2NO13 by Materials Project

Ga3P3H2O13CNHCH3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dimethylamine molecules and one Ga3P3H2O13 framework. In the Ga3P3H2O13 framework, there are three inequivalent Ga+2.67+ sites. In the first Ga+2.67+ site, Ga+2.67+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.83–2.40 Å. In the second Ga+2.67+ site, Ga+2.67+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.86–2.17 Å. In the third Ga+2.67+ site, Ga+2.67+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ga+2.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga+2.67+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Ga10Ni by Materials Project

Ce2NiGa10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.23–3.56 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.52 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.41 Å) and four longer (2.59 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce and eight Ga atoms to form a mixture of distorted corner and face-sharing GaCe4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.07 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and three Ga atoms. There are one shorter (2.58 Å) and two longer (2.61 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nd2Ga12Ni by Materials Project

Nd2NiGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.17–3.36 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Nd and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–3.03 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–3.02 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. The Ga–Ga bond length is 2.46 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfGa5Co by Materials Project

HfCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent HfGa12 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.93 Å) Hf–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.45 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.93 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are two shorter (2.89 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 Hf, two equivalent Co, and seven Ga atoms. There are one shorter (2.61 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Hf and eight Ga atoms to form GaHf4Ga8 cuboctahedra that share corners with four equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on ZrGa5Co by Materials Project

ZrCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ga atoms to form ZrGa12 cuboctahedra that share corners with four equivalent ZrGa12 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with four equivalent GaZr4Ga8 cuboctahedra. There are eight shorter (2.91 Å) and four longer (2.92 Å) Zr–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.44 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.92 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are two shorter (2.91 Å) and four longer (2.92 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with four equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with four equivalent GaZr4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3GePt8 by Materials Project

Pt8Ga3Ge crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Pt+1.50- sites. In the first Pt+1.50- site, Pt+1.50- is bonded in a 4-coordinate geometry to three Ga+2.67+ and two equivalent Ge4+ atoms. There are one shorter (2.62 Å) and two longer (2.66 Å) Pt–Ga bond lengths. There are one shorter (2.53 Å) and one longer (3.08 Å) Pt–Ge bond lengths. In the second Pt+1.50- site, Pt+1.50- is bonded in a 4-coordinate geometry to four Ga+2.67+ and one Ge4+ atom. There are a spread of Pt–Ga bond distances ranging from 2.57–3.03 Å. The Pt–Ge bond length is 2.59 Å. In the third Pt+1.50- site, Pt+1.50- is bonded in a 4-coordinate geometry to three Ga+2.67+ and two equivalent Ge4+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.56–3.06 Å. Both Pt–Ge bond lengths are 2.62 Å. In the fourth Pt+1.50- site, Pt+1.50- is bonded in a 4-coordinate geometry to five Ga+2.67+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.57–3.04 Å. In the fifth Pt+1.50- site, Pt+1.50- is bonded in a 5-coordinate geometry to five Ga+2.67+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.92 Å. In the sixth Pt+1.50- site, Pt+1.50- is bonded in a 3-coordinate geometry to four Ga+2.67+ and one Ge4+ atom. There are two shorter (2.60 Å) and two longer (2.95 Å) Pt–Ga bond lengths. The Pt–Ge bond length is 2.59 Å. In the seventh Pt+1.50- site, Pt+1.50- is bonded in a 3-coordinate geometry to three Ga+2.67+ and two equivalent Ge4+ atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Pt–Ga bond lengths. Both Pt–Ge bond lengths are 2.97 Å. In the eighth Pt+1.50- site, Pt+1.50- is bonded in a 3-coordinate geometry to three Ga+2.67+ and two equivalent Ge4+ atoms. There are one shorter (2.61 Å) and two longer (2.98 Å) Pt–Ga bond lengths. Both Pt–Ge bond lengths are 2.58 Å. There are three inequivalent Ga+2.67+ sites. In the first Ga+2.67+ site, Ga+2.67+ is bonded in a 10-coordinate geometry to ten Pt+1.50- atoms. In the second Ga+2.67+ site, Ga+2.67+ is bonded in a 10-coordinate geometry to ten Pt+1.50- atoms. In the third Ga+2.67+ site, Ga+2.67+ is bonded in a 10-coordinate geometry to ten Pt+1.50- atoms. Ge4+ is bonded in a 10-coordinate geometry to ten Pt+1.50- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErGa2Ni3 by Materials Project

ErNi3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to nine Ni and nine Ga atoms. There are a spread of Er–Ni bond distances ranging from 3.01–3.09 Å. There are a spread of Er–Ga bond distances ranging from 3.20–3.24 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to twelve Ni and six Ga atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.29 Å. All Er–Ga bond lengths are 3.12 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.35–2.44 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.34–2.44 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.35–2.44 Å. In the fourth Ni site, Ni is bonded to four Er, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiEr4Ga4Ni4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.62 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded to four Er, four Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiEr4Ga4Ni4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.62 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Er and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Er and six Ni atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four Er and six Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Eu3Ga8 by Materials Project

Eu3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to twelve Ga atoms to form a mixture of edge and face-sharing EuGa12 cuboctahedra. There are four shorter (3.32 Å) and eight longer (3.40 Å) Eu–Ga bond lengths. In the second Eu site, Eu is bonded in a 12-coordinate geometry to fourteen Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.36–3.49 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Eu and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.68 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Eu and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.51 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Eu and three Ga atoms. The Ga–Ga bond length is 2.51 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu and five Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La2Ga10Ni by Materials Project

La2NiGa10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of La–Ga bond distances ranging from 3.29–3.52 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.55 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Ni, and three Ga atoms. There are one shorter (2.61 Å) and two longer (2.63 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. The Ga–Ga bond length is 2.45 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9GaSiGe by Materials Project

V9GaGeSi crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are twelve inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.66 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) V–V bond lengths. Both V–Ga bond lengths are 2.66 Å. Both V–Ge bond lengths are 2.67 Å. In the third V site, V is bonded in a 6-coordinate geometry to two V and four Si atoms. There are one shorter (2.33 Å) and one longer (2.36 Å) V–V bond lengths. There are two shorter (2.65 Å) and two longer (2.67 Å) V–Si bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ga, and three Si atoms. There are one shorter (2.32 Å) and one longer (2.45 Å) V–V bond lengths. The V–Ga bond length is 2.69 Å. There are one shorter (2.62 Å) and two longer (2.65 Å) V–Si bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two Ga, and two equivalent Ge atoms. There are one shorter (2.34 Å) and one longer (2.42 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.66 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ga, two equivalent Ge, and one Si atom. There are one shorter (2.38 Å) and one longer (2.39 Å) V–V bond lengths. The V–Ga bond length is 2.68 Å. Both V–Ge bond lengths are 2.66 Å. The V–Si bond length is 2.61 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, one Ge, and one Si atom. There are one shorter (2.37 Å) and one longer (2.40 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. The V–Ge bond length is 2.68 Å. The V–Si bond length is 2.61 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two Ge atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) V–V bond lengths. Both V–Ga bond lengths are 2.66 Å. Both V–Ge bond lengths are 2.66 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ge, and three Si atoms. There are one shorter (2.34 Å) and one longer (2.43 Å) V–V bond lengths. The V–Ge bond length is 2.68 Å. There are one shorter (2.62 Å) and two longer (2.65 Å) V–Si bond lengths. In the tenth V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Si atoms. Both V–Ga bond lengths are 2.67 Å. Both V–Si bond lengths are 2.65 Å. In the eleventh V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.66 Å. In the twelfth V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ge, and two equivalent Si atoms. Both V–Ge bond lengths are 2.66 Å. Both V–Si bond lengths are 2.65 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share an edgeedge with one SiV12 cuboctahedra, edges with five GaV12 cuboctahedra, faces with four equivalent GeV12 cuboctahedra, and faces with four equivalent SiV12 cuboctahedra. In the second Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share an edgeedge with one SiV12 cuboctahedra, edges with five GaV12 cuboctahedra, and faces with eight GeV12 cuboctahedra. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share an edgeedge with one SiV12 cuboctahedra, edges with five GeV12 cuboctahedra, and faces with eight GaV12 cuboctahedra. In the second Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share an edgeedge with one SiV12 cuboctahedra, edges with five GeV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent SiV12 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si is bonded to twelve V atoms to form SiV12 cuboctahedra that share edges with two GaV12 cuboctahedra, edges with four equivalent SiV12 cuboctahedra, faces with four equivalent GeV12 cuboctahedra, and faces with four equivalent SiV12 cuboctahedra. In the second Si site, Si is bonded to twelve V atoms to form SiV12 cuboctahedra that share edges with two GeV12 cuboctahedra, edges with four equivalent SiV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent SiV12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThGa2 by Materials Project

ThGa2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th is bonded to twelve Ga atoms to form a mixture of face and edge-sharing ThGa12 cuboctahedra. All Th–Ga bond lengths are 3.26 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Th and three Ga atoms. There are one shorter (2.46 Å) and two longer (2.47 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Th and three Ga atoms. There are one shorter (2.46 Å) and two longer (2.47 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Th and three Ga atoms. There are one shorter (2.46 Å) and two longer (2.47 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Th and three Ga atoms. All Ga–Th bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(MnGa3)2 by Materials Project

Hf3(MnGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent Mn and nine Ga atoms. Both Hf–Mn bond lengths are 3.01 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–3.04 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Mn and seven Ga atoms. All Hf–Mn bond lengths are 3.08 Å. There are a spread of Hf–Ga bond distances ranging from 2.72–2.97 Å. Mn is bonded to four Hf, two equivalent Mn, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing MnHf4Mn2Ga6 cuboctahedra. Both Mn–Mn bond lengths are 2.71 Å. There are a spread of Mn–Ga bond distances ranging from 2.52–2.78 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent Mn atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.83 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four Hf, two equivalent Mn, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GaFe)6 by Materials Project

UFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to twelve Fe and eight Ga atoms. There are four shorter (3.19 Å) and eight longer (3.28 Å) U–Fe bond lengths. There are a spread of U–Ga bond distances ranging from 2.90–3.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, four Fe, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Ga6Fe4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.50–2.63 Å. In the second Fe site, Fe is bonded to two equivalent U, four equivalent Fe, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Ga6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.60–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one U, six Fe, and three Ga atoms. There are one shorter (2.65 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, six Fe, and four Ga atoms. Both Ga–Ga bond lengths are 2.98 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to one U, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ga10Ru3 by Materials Project

Yb2Ru3Ga10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four Ru and ten Ga atoms. There are two shorter (3.19 Å) and two longer (3.27 Å) Yb–Ru bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.95–3.03 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to two equivalent Yb and ten Ga atoms to form distorted RuYb2Ga10 cuboctahedra that share corners with two equivalent RuYb2Ga10 cuboctahedra, edges with five equivalent RuYb2Ga10 cuboctahedra, and faces with four equivalent RuYb4Ga8 cuboctahedra. There are a spread of Ru–Ga bond distances ranging from 2.65–2.72 Å. In the second Ru site, Ru is bonded to four equivalent Yb and eight Ga atoms to form distorted RuYb4Ga8 cuboctahedra that share corners with four equivalent RuYb4Ga8 cuboctahedra and faces with eight equivalent RuYb2Ga10 cuboctahedra. All Ru–Ga bond lengths are 2.68 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.94 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.72 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Ru, and five Ga atoms. The Ga–Ga bond length is 2.75 Å.

36 MATERIALS SCIENCE↗