Materials Data on CaSnAu by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1723181· OSTI ID:1723181

CaAuSn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are four shorter (3.35 Å) and two longer (3.48 Å) Ca–Au bond lengths. There are four shorter (3.30 Å) and two longer (3.31 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are two shorter (3.24 Å) and four longer (3.35 Å) Ca–Au bond lengths. There are two shorter (3.42 Å) and four longer (3.43 Å) Ca–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three equivalent Sn atoms. The Au–Au bond length is 3.28 Å. There are two shorter (2.79 Å) and one longer (2.80 Å) Au–Sn bond lengths. Sn is bonded in a 3-coordinate geometry to six Ca, three equivalent Au, and one Sn atom. The Sn–Sn bond length is 3.03 Å.

• 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: 1723181
• Report Number(s): mp-1071278
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Ca-Sn
CaSnAu
crystal structure