Materials Data on CaSnAu by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1204017· OSTI ID:1204017

CaAuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.23–3.42 Å. There are a spread of Ca–Sn bond distances ranging from 3.29–3.42 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.31–3.38 Å. There are a spread of Ca–Sn bond distances ranging from 3.41–3.47 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.26–3.46 Å. There are a spread of Ca–Sn bond distances ranging from 3.31–3.43 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.20–3.47 Å. There are a spread of Ca–Sn bond distances ranging from 3.28–3.44 Å. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.43–3.53 Å. There are three shorter (3.29 Å) and three longer (3.30 Å) Ca–Sn bond lengths. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–3.04 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–2.98 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–3.06 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Sn atoms. The Au–Au bond length is 3.32 Å. There are one shorter (2.77 Å) and two longer (2.79 Å) Au–Sn bond lengths. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Sn atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Au–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Ca, three Au, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to six Ca, three Au, and one Sn atom. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au 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: 1204017
• Report Number(s): mp-29561
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Ca-Sn
CaSnAu
crystal structure