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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Tb2Ga3Cu by Materials Project

Tb2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Tb–Cu bond lengths are 2.90 Å. There are a spread of Tb–Ga bond distances ranging from 2.99–3.40 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Tb–Cu bond lengths are 3.22 Å. There are six shorter (2.97 Å) and three longer (3.38 Å) Tb–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Tb and four Ga atoms. There are three shorter (2.57 Å) and one longer (3.00 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 Tb, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.11 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Tb and four Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Tb, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Tb2Ga5Cu3 by Materials Project

Tb2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.24 Å) and two longer (3.35 Å) Tb–Cu bond lengths. There are a spread of Tb–Ga bond distances ranging from 3.17–3.35 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.42 Å. In the second Cu site, Cu is bonded to four equivalent Tb and eight Ga atoms to form distorted CuTb4Ga8 cuboctahedra that share corners with four equivalent CuTb4Ga8 cuboctahedra, faces with four equivalent CuTb4Ga8 cuboctahedra, and faces with four equivalent GaTb4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.93 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.42 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Tb, two equivalent Cu, and three Ga atoms. There are one shorter (2.45 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Tb, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Tb, four equivalent Cu, and four equivalent Ga atoms to form GaTb4Ga4Cu4 cuboctahedra that share corners with four equivalent GaTb4Ga4Cu4 cuboctahedra, faces with four equivalent CuTb4Ga8 cuboctahedra, and faces with four equivalent GaTb4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗