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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbGaCu4 by Materials Project

YbCu4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Ga atoms. There are three shorter (2.93 Å) and twelve longer (3.25 Å) Yb–Cu bond lengths. All Yb–Ga bond lengths are 2.93 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Yb, six equivalent Cu, and three equivalent Ga atoms to form distorted CuYb3Ga3Cu6 cuboctahedra that share corners with nine equivalent GaYb3Cu9 cuboctahedra, corners with twelve equivalent CuYb4Ga2Cu6 cuboctahedra, edges with six equivalent CuYb3Ga3Cu6 cuboctahedra, faces with three equivalent GaYb3Cu9 cuboctahedra, and faces with twenty CuYb3Ga3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å. All Cu–Ga bond lengths are 2.93 Å. In the second Cu site, Cu is bonded to four equivalent Yb, six Cu, and two equivalent Ga atoms to form CuYb4Ga2Cu6 cuboctahedra that share corners with four equivalent GaYb3Cu9 cuboctahedra, corners with twenty CuYb3Ga3Cu6 cuboctahedra, edges with ten equivalent CuYb4Ga2Cu6 cuboctahedra, faces with six equivalent GaYb3Cu9 cuboctahedra, and faces with sixteen CuYb3Ga3Cu6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.57 Å) Cu–Cu bond lengths. Both Cu–Ga bond lengths are 2.51 Å. Ga is bonded to three equivalent Yb and nine Cu atoms to form distorted GaYb3Cu9 cuboctahedra that share corners with twenty-one CuYb3Ga3Cu6 cuboctahedra, edges with six equivalent GaYb3Cu9 cuboctahedra, faces with two equivalent GaYb3Cu9 cuboctahedra, and faces with twenty-one CuYb3Ga3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Ga2Cu)4 by Materials Project

Yb(CuGa2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight equivalent Cu and twelve Ga atoms to form distorted YbGa12Cu8 cuboctahedra that share faces with eight equivalent GaYb2Ga8Cu2 cuboctahedra and faces with sixteen CuYb2Ga4Cu6 cuboctahedra. All Yb–Cu bond lengths are 3.46 Å. There are eight shorter (3.13 Å) and four longer (3.15 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight Cu and twelve Ga atoms. There are four shorter (3.12 Å) and four longer (3.37 Å) Yb–Cu bond lengths. There are a spread of Yb–Ga bond distances ranging from 3.13–3.48 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two Yb, three Cu, and seven Ga atoms to form distorted CuYb2Ga7Cu3 cuboctahedra that share corners with four equivalent GaYb2Ga8Cu2 cuboctahedra, corners with eight CuYb2Ga4Cu6 cuboctahedra, edges with two equivalent GaYb2Ga8Cu2 cuboctahedra, edges with four CuYb2Ga4Cu6 cuboctahedra, a faceface with one YbGa12Cu8 cuboctahedra, a faceface with one GaYb2Ga8Cu2 cuboctahedra, and faces with seven CuYb2Ga7Cu3 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.62–2.74 Å. In the second Cu site, Cu is bonded to two equivalent Yb, six Cu, and four Ga atoms to form distorted CuYb2Ga4Cu6 cuboctahedra that share corners with four equivalent CuYb2Ga7Cu3 cuboctahedra, corners with four equivalent GaYb2Ga8Cu2 cuboctahedra, edges with five CuYb2Ga4Cu6 cuboctahedra, faces with two equivalent YbGa12Cu8 cuboctahedra, faces with four equivalent GaYb2Ga8Cu2 cuboctahedra, and faces with seven CuYb2Ga4Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.72 Å. There are two shorter (2.70 Å) and two longer (2.92 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to one Yb, three Cu, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–3.09 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two Yb, two equivalent Cu, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.76 Å. In the third Ga site, Ga is bonded to two equivalent Yb, two equivalent Cu, and eight Ga atoms to form distorted GaYb2Ga8Cu2 cuboctahedra that share corners with two equivalent GaYb2Ga8Cu2 cuboctahedra, corners with twelve CuYb2Ga4Cu6 cuboctahedra, edges with four equivalent CuYb2Ga7Cu3 cuboctahedra, faces with two equivalent YbGa12Cu8 cuboctahedra, faces with four equivalent GaYb2Ga8Cu2 cuboctahedra, and faces with six CuYb2Ga7Cu3 cuboctahedra. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, six Cu, and seven Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGa2Cu3 by Materials Project

YbCu3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to twelve equivalent Cu and six equivalent Ga atoms. All Yb–Cu bond lengths are 3.30 Å. All Yb–Ga bond lengths are 3.02 Å. Cu is bonded to four equivalent Yb, four equivalent Cu, and four equivalent Ga atoms to form a mixture of corner, edge, and face-sharing CuYb4Ga4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. All Cu–Ga bond lengths are 2.52 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Ga2Cu)4 by Materials Project

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

36 MATERIALS SCIENCE↗