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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCuSn2 by Materials Project

BaCuSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to four equivalent Cu and ten Sn atoms. All Ba–Cu bond lengths are 3.65 Å. There are a spread of Ba–Sn bond distances ranging from 3.61–3.84 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Ba and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.66–2.80 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Ba, one Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.90 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCu9Sn4 by Materials Project

BaCu9Sn4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.66 Å) and eight longer (3.67 Å) Ba–Cu bond lengths. All Ba–Sn bond lengths are 3.57 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Ba, six Cu, and four equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing CuBa2Cu6Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.78 Å. There are one shorter (2.64 Å) and three longer (2.71 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ba, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.97 Å. There are two shorter (2.77 Å) and two longer (2.80 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 face and corner-sharing CuCu8Sn4 cuboctahedra. All Cu–Sn bond lengths are 2.76 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Ba and nine Cu atoms.

36 MATERIALS SCIENCE↗