Materials Data on CaCuSn by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1275956· OSTI ID:1275956

CaCuSn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.12–3.39 Å. There are a spread of Ca–Sn bond distances ranging from 3.19–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Ca–Cu bond distances ranging from 3.14–3.29 Å. There are a spread of Ca–Sn bond distances ranging from 3.22–3.31 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are four shorter (3.24 Å) and two longer (3.27 Å) Ca–Cu bond lengths. There are four shorter (3.31 Å) and two longer (3.33 Å) Ca–Sn bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are two shorter (3.37 Å) and four longer (3.39 Å) Ca–Cu bond lengths. There are four shorter (3.19 Å) and two longer (3.20 Å) Ca–Sn bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.68–2.96 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three Sn atoms. The Cu–Cu bond length is 3.19 Å. There are one shorter (2.67 Å) and two longer (2.68 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.68–2.88 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three Cu, and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Cu atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four 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: 1275956
• Report Number(s): mp-570879
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Cu-Sn
CaCuSn
crystal structure