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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb3Cu6Sn5 by Materials Project

Yb3Cu6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Cu and eight equivalent Sn atoms to form distorted YbCu4Sn8 cuboctahedra that share edges with two equivalent SnYb4Cu8 cuboctahedra and faces with two equivalent YbCu4Sn8 cuboctahedra. All Yb–Cu bond lengths are 3.15 Å. All Yb–Sn bond lengths are 3.46 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six Cu and eight Sn atoms. There are two shorter (3.06 Å) and four longer (3.22 Å) Yb–Cu bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.21–3.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Yb, four equivalent Cu, and four Sn atoms. All Cu–Cu bond lengths are 2.66 Å. There are two shorter (2.67 Å) and two longer (2.92 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three Yb, two equivalent Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.63–2.76 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, four Cu, and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the second Sn site, Sn is bonded to four equivalent Yb and eight Cu atoms to form SnYb4Cu8 cuboctahedra that share edges with two equivalent YbCu4Sn8 cuboctahedra and faces with two equivalent SnYb4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCu9Sn4 by Materials Project

YbCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.58 Å) and eight longer (3.63 Å) Yb–Cu bond lengths. All Yb–Sn bond lengths are 3.50 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Yb, six Cu, and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing CuYb2Cu6Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.76 Å. There are a spread of Cu–Sn bond distances ranging from 2.58–2.69 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.99 Å. There are two shorter (2.74 Å) and two longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of corner and face-sharing CuCu8Sn4 cuboctahedra. All Cu–Sn bond lengths are 2.76 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Yb and nine Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Cu2Sn5 by Materials Project

Yb4Cu2Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to two equivalent Cu and seven Sn atoms. Both Yb–Cu bond lengths are 3.14 Å. There are a spread of Yb–Sn bond distances ranging from 3.23–3.81 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Cu and eight Sn atoms. All Yb–Cu bond lengths are 3.07 Å. There are a spread of Yb–Sn bond distances ranging from 3.24–3.45 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.28–3.59 Å. Cu is bonded in a 9-coordinate geometry to four Yb and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.68–2.80 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Yb, one Cu, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, three equivalent Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six Yb, two equivalent Cu, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗