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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LuCuSn by Materials Project

LuCuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sn atoms. There are three shorter (2.87 Å) and three longer (3.49 Å) Lu–Cu bond lengths. There are three shorter (3.07 Å) and three longer (3.22 Å) Lu–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Sn atoms. There are three shorter (2.68 Å) and one longer (2.87 Å) Cu–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCuSn by Materials Project

LuCuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to six equivalent Cu and six equivalent Sn atoms to form a mixture of edge and face-sharing LuCu6Sn6 cuboctahedra. All Lu–Cu bond lengths are 3.15 Å. All Lu–Sn bond lengths are 3.15 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Sn atoms. All Cu–Sn bond lengths are 2.59 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3(CuSn)4 by Materials Project

Lu3(CuSn)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to six Cu and seven Sn atoms. There are a spread of Lu–Cu bond distances ranging from 3.02–3.33 Å. There are a spread of Lu–Sn bond distances ranging from 3.15–3.46 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to four equivalent Cu and six Sn atoms. All Lu–Cu bond lengths are 3.40 Å. There are four shorter (3.01 Å) and two longer (3.15 Å) Lu–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Lu, three Cu, and four Sn atoms. There are one shorter (2.65 Å) and two longer (2.96 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.63–2.70 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Lu, one Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.60–2.72 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Lu and six Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Lu, two Cu, and one Sn atom. The Sn–Sn bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuCuSn by Materials Project

LuCuSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to six equivalent Cu and three equivalent Sn atoms. There are three shorter (2.95 Å) and three longer (3.11 Å) Lu–Cu bond lengths. All Lu–Sn bond lengths are 3.08 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Lu, three equivalent Cu, and one Sn atom. All Cu–Cu bond lengths are 2.63 Å. The Cu–Sn bond length is 3.02 Å. Sn is bonded in a 7-coordinate geometry to three equivalent Lu, one Cu, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(CuSn)2 by Materials Project

Lu(CuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. All Lu–Cu bond lengths are 3.34 Å. There are four shorter (3.24 Å) and four longer (3.64 Å) Lu–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Lu, four equivalent Cu, and four equivalent Sn atoms. All Cu–Cu bond lengths are 3.04 Å. All Cu–Sn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Lu and five Sn atoms. There are one shorter (2.47 Å) and four longer (2.66 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Lu and four equivalent Cu atoms to form a mixture of distorted edge and face-sharing SnLu4Cu4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Lu and five Cu atoms.

36 MATERIALS SCIENCE↗