Materials Data on CaGeAu by Materials Project

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

DOI:https://doi.org/10.17188/1197130· OSTI ID:1197130

CaAuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.11–3.25 Å. There are a spread of Ca–Ge bond distances ranging from 3.13–3.36 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.23–3.36 Å. There are a spread of Ca–Ge bond distances ranging from 3.10–3.24 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.22 Å. There are a spread of Ca–Ge bond distances ranging from 3.24–3.36 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Au–Ge bond distances ranging from 2.66–2.97 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three equivalent Ge atoms. The Au–Au bond length is 3.14 Å. There are two shorter (2.65 Å) and one longer (2.68 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Ge atoms. There are one shorter (2.62 Å) and two longer (2.65 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Au, and one Ge atom. The Ge–Ge bond length is 2.73 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Au, and one Ge atom. In the third Ge site, Ge 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: 1197130
• Report Number(s): mp-21710
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Ca-Ge
CaGeAu
crystal structure