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DOE OSTI2020

Materials Data on TaGa3 by Materials Project

TaGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ga atoms to form TaGa12 cuboctahedra that share corners with four equivalent TaGa12 cuboctahedra, edges with eight equivalent TaGa12 cuboctahedra, edges with sixteen equivalent GaTa4Ga8 cuboctahedra, faces with four equivalent TaGa12 cuboctahedra, and faces with eight equivalent GaTa4Ga8 cuboctahedra. There are four shorter (2.71 Å) and eight longer (2.91 Å) Ta–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Ta and eight equivalent Ga atoms. All Ga–Ga bond lengths are 2.91 Å. In the second Ga site, Ga is bonded to four equivalent Ta and eight Ga atoms to form GaTa4Ga8 cuboctahedra that share corners with twelve equivalent GaTa4Ga8 cuboctahedra, edges with eight equivalent TaGa12 cuboctahedra, edges with eight equivalent GaTa4Ga8 cuboctahedra, faces with four equivalent TaGa12 cuboctahedra, and faces with ten equivalent GaTa4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
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Materials Data on HfGa2 by Materials Project

HfGa2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Hf is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.80–3.00 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Hf and four equivalent Ga atoms. There are two shorter (3.03 Å) and two longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Hf and six Ga atoms. Both Ga–Ga bond lengths are 2.77 Å.

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Materials Data on Hf2Ga3 by Materials Project

Hf2Ga3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to nine Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.79–3.16 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Ga atoms. There are two shorter (2.62 Å) and two longer (2.72 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Hf and four Ga atoms. Both Ga–Ga bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbGa3 by Materials Project

NbGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Ga atoms to form NbGa12 cuboctahedra that share corners with four equivalent NbGa12 cuboctahedra, edges with eight equivalent NbGa12 cuboctahedra, edges with sixteen equivalent GaNb4Ga8 cuboctahedra, faces with four equivalent NbGa12 cuboctahedra, and faces with eight equivalent GaNb4Ga8 cuboctahedra. There are four shorter (2.71 Å) and eight longer (2.92 Å) Nb–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Nb and eight equivalent Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the second Ga site, Ga is bonded to four equivalent Nb and eight Ga atoms to form GaNb4Ga8 cuboctahedra that share corners with twelve equivalent GaNb4Ga8 cuboctahedra, edges with eight equivalent NbGa12 cuboctahedra, edges with eight equivalent GaNb4Ga8 cuboctahedra, faces with four equivalent NbGa12 cuboctahedra, and faces with ten equivalent GaNb4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Ga5 by Materials Project

V2Ga5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. V is bonded to two equivalent V and ten Ga atoms to form a mixture of corner, edge, and face-sharing VV2Ga10 cuboctahedra. Both V–V bond lengths are 2.68 Å. There are a spread of V–Ga bond distances ranging from 2.65–2.74 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent V and six Ga atoms. There are two shorter (2.68 Å) and four longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent V and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.96 Å.

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Materials Data on CaGa4 by Materials Project

CaGa4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.27–3.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.49–2.66 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. The Ga–Ga bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Mg2Ga5 by Materials Project

Mg2Ga5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.88–3.00 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Mg and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.69 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Mg and five Ga atoms. The Ga–Ga bond length is 3.03 Å.

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Materials Data on Na2(GaSb)3 by Materials Project

Na2(GaSb)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Sb3- atoms to form NaSb6 octahedra that share corners with four equivalent NaSb5 square pyramids, corners with three equivalent GaSb4 tetrahedra, edges with six equivalent NaSb6 octahedra, an edgeedge with one NaSb5 square pyramid, and edges with three equivalent GaSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.27–3.50 Å. In the second Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 square pyramids that share corners with four equivalent NaSb6 octahedra, corners with four equivalent NaSb5 square pyramids, corners with four equivalent GaSb4 tetrahedra, an edgeedge with one NaSb6 octahedra, edges with two equivalent NaSb5 square pyramids, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are two shorter (3.43 Å) and three longer (3.49 Å) Na–Sb bond lengths. There are three inequivalent Ga+2.33+ sites. In the first Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.71 Å) and one longer (2.75 Å) Ga–Sb bond lengths. In the second Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three equivalent Sb3- atoms. There are two shorter (2.75 Å) and one longer (2.84 Å) Ga–Sb bond lengths. In the third Ga+2.33+ site, Ga+2.33+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent NaSb6 octahedra, corners with four equivalent NaSb5 square pyramids, corners with two equivalent GaSb4 tetrahedra, edges with three equivalent NaSb6 octahedra, and a faceface with one NaSb5 square pyramid. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Ga–Sb bond distances ranging from 2.67–2.76 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to three equivalent Na1+ and four Ga+2.33+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five Na1+ and three Ga+2.33+ atoms. In the third Sb3- site, Sb3- is bonded to three equivalent Na1+ and three Ga+2.33+ atoms to form edge-sharing SbNa3Ga3 octahedra.

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Materials Data on Ga5Pd by Materials Project

PdGa5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pd is bonded in a 10-coordinate geometry to ten Ga atoms. There are two shorter (2.53 Å) and eight longer (2.74 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted linear geometry to two equivalent Pd and eight equivalent Ga atoms. All Ga–Ga bond lengths are 2.87 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pd and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.95 Å.

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Materials Data on ThGa by Materials Project

ThGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Th–Ga bond distances ranging from 3.13–3.31 Å. In the second Th site, Th is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Th–Ga bond distances ranging from 3.12–3.31 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Th and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Th and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YGa6 by Materials Project

YGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form a mixture of edge and face-sharing YGa12 cuboctahedra. There are four shorter (3.08 Å) and eight longer (3.23 Å) Y–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Y and five Ga atoms. There are one shorter (2.44 Å) and four longer (2.62 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Y and three Ga atoms. The Ga–Ga bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Zr2Ga3 by Materials Project

Ga3Zr2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to nine Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.82–3.19 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four equivalent Ga atoms. There are two shorter (2.63 Å) and two longer (2.72 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Ga atoms. Both Ga–Ga bond lengths are 2.77 Å.

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Materials Data on UGa3Ni by Materials Project

UNiGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ga atoms. All U–Ni bond lengths are 3.32 Å. There are eight shorter (3.12 Å) and four longer (3.32 Å) U–Ga bond lengths. Ni is bonded to four equivalent U and eight Ga atoms to form distorted NiU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga4Ni4 cuboctahedra, corners with twelve equivalent NiU4Ga8 cuboctahedra, edges with two equivalent GaU4Ga4Ni4 cuboctahedra, faces with four equivalent NiU4Ga8 cuboctahedra, and faces with four equivalent GaU4Ga4Ni4 cuboctahedra. There are four shorter (2.47 Å) and four longer (2.88 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Ni, and three Ga atoms. There are one shorter (2.44 Å) and two longer (2.47 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent U, four equivalent Ni, and four equivalent Ga atoms to form GaU4Ga4Ni4 cuboctahedra that share corners with four equivalent NiU4Ga8 cuboctahedra, corners with twelve equivalent GaU4Ga4Ni4 cuboctahedra, edges with two equivalent NiU4Ga8 cuboctahedra, faces with four equivalent NiU4Ga8 cuboctahedra, and faces with four equivalent GaU4Ga4Ni4 cuboctahedra.

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Materials Data on Ga3Pd7 by Materials Project

Ga3Pd7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four Ga atoms. There are two shorter (2.55 Å) and two longer (2.77 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to five Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.58–2.96 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Ga atoms. There are two shorter (2.59 Å) and one longer (2.61 Å) Pd–Ga bond lengths. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to eight Pd atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGa4 by Materials Project

NaGa4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to sixteen Ga atoms to form distorted NaGa16 hexagonal bipyramids that share edges with sixteen equivalent GaNa4Ga8 cuboctahedra, edges with twelve equivalent NaGa16 hexagonal bipyramids, faces with eight equivalent GaNa4Ga8 cuboctahedra, and faces with four equivalent NaGa16 hexagonal bipyramids. There are eight shorter (3.27 Å) and eight longer (3.55 Å) Na–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Na and eight Ga atoms to form distorted GaNa4Ga8 cuboctahedra that share corners with sixteen equivalent GaNa4Ga8 cuboctahedra, edges with two equivalent GaNa4Ga8 cuboctahedra, edges with eight equivalent NaGa16 hexagonal bipyramids, faces with eight equivalent GaNa4Ga8 cuboctahedra, and faces with four equivalent NaGa16 hexagonal bipyramids. There are four shorter (2.66 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Na and five Ga atoms. The Ga–Ga bond length is 2.50 Å.

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Materials Data on Y4Ga12Pd by Materials Project

Y4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with twelve equivalent YGa12 cuboctahedra, edges with twelve equivalent GaY4Ga8 cuboctahedra, faces with six equivalent YGa12 cuboctahedra, faces with six equivalent GaY4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.09 Å) Y–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 cuboctahedra. All Pd–Ga bond lengths are 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Y and eight Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent YGa12 cuboctahedra, edges with eight equivalent GaY4Ga8 cuboctahedra, faces with four equivalent YGa12 cuboctahedra, and faces with six equivalent GaY4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.79 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Y, one Pd, and four equivalent Ga atoms.

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Materials Data on Ga8Cu3Mo2 by Materials Project

Mo2Cu3Ga8 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Mo is bonded in a 11-coordinate geometry to three equivalent Cu and eight Ga atoms. All Mo–Cu bond lengths are 2.78 Å. There are a spread of Mo–Ga bond distances ranging from 2.58–2.63 Å. Cu is bonded in a distorted q6 geometry to two equivalent Mo and eight Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.58–2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Mo, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 2.74 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo, three equivalent Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ga8Cu3W2 by Materials Project

W2Cu3Ga8 crystallizes in the cubic I-43d space group. The structure is three-dimensional. W is bonded in a 11-coordinate geometry to three equivalent Cu and eight Ga atoms. All W–Cu bond lengths are 2.77 Å. There are one shorter (2.58 Å) and seven longer (2.63 Å) W–Ga bond lengths. Cu is bonded in a distorted q6 geometry to two equivalent W and eight Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.58–2.70 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent W, three equivalent Cu, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent W, three equivalent Cu, and one Ga atom.

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