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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GaCuI4 by Materials Project

CuGaI4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent I1- atoms to form CuI4 tetrahedra that share corners with four equivalent GaI4 tetrahedra. All Cu–I bond lengths are 2.62 Å. Ga3+ is bonded to four equivalent I1- atoms to form GaI4 tetrahedra that share corners with four equivalent CuI4 tetrahedra. All Ga–I bond lengths are 2.61 Å. I1- is bonded in a water-like geometry to one Cu1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ga3Cu by Materials Project

Y2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.93 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.39 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.18 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.37 Å. Cu is bonded in a 10-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.55 Å) and one longer (3.13 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Y3Ga9Cu2 by Materials Project

Y3Cu2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to two equivalent Cu and ten Ga atoms. Both Y–Cu bond lengths are 3.08 Å. There are two shorter (3.07 Å) and eight longer (3.12 Å) Y–Ga bond lengths. In the second Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share edges with two equivalent GaY4Ga4Cu4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are eight shorter (3.13 Å) and four longer (3.22 Å) Y–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.50–2.99 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Y, one Cu, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to three Y, two equivalent Cu, and four Ga atoms. The Ga–Ga bond length is 2.74 Å. In the third Ga site, Ga is bonded to four equivalent Y, four equivalent Cu, and four equivalent Ga atoms to form GaY4Ga4Cu4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGaCu2 by Materials Project

YCu2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YCu2Ga ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Cu atoms. Both Y–Cu bond lengths are 2.79 Å. Cu is bonded in a linear geometry to one Y and one Ga atom. The Cu–Ga bond length is 2.41 Å. Ga is bonded in a linear geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGa3Cu by Materials Project

YCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Y–Cu bond lengths are 3.38 Å. There are eight shorter (3.14 Å) and four longer (3.38 Å) Y–Ga bond lengths. Cu is bonded to four equivalent Y and eight Ga atoms to form distorted CuY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuY4Ga8 cuboctahedra, edges with two equivalent GaY4Ga4Cu4 cuboctahedra, faces with four equivalent CuY4Ga8 cuboctahedra, and faces with four equivalent GaY4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.89 Å) Cu–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, two equivalent Cu, and three Ga atoms. There are one shorter (2.44 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Y, four equivalent Cu, and four equivalent Ga atoms to form GaY4Ga4Cu4 cuboctahedra that share corners with four equivalent CuY4Ga8 cuboctahedra, corners with twelve equivalent GaY4Ga4Cu4 cuboctahedra, edges with two equivalent CuY4Ga8 cuboctahedra, faces with four equivalent CuY4Ga8 cuboctahedra, and faces with four equivalent GaY4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Ga2Cu)2 by Materials Project

Y3(CuGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.93 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.36 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.92 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.36 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.96 Å) and three longer (3.09 Å) Y–Cu bond lengths. There are three shorter (3.01 Å) and three longer (3.37 Å) Y–Ga bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.98 Å) and three longer (3.11 Å) Y–Cu bond lengths. There are three shorter (3.00 Å) and three longer (3.37 Å) Y–Ga bond lengths. In the fifth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.14 Å. There are six shorter (2.98 Å) and three longer (3.35 Å) Y–Ga bond lengths. In the sixth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.14 Å. There are a spread of Y–Ga bond distances ranging from 2.97–3.34 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.49 Å) and one longer (3.23 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.49 Å) and one longer (3.23 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the sixth Ga site, Ga is bonded in a 6-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 6-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗