Materials Data on BaCu9Sn4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1713781· OSTI ID:1713781

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1713781
• Report Number(s): mp-1192715
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cu-Sn
BaCu9Sn4
crystal structure