Materials Data on Ca2In4Au3 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279006· OSTI ID:1279006

Ca2Au3In4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Au and eight In atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.25 Å. There are a spread of Ca–In bond distances ranging from 3.37–3.46 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Ca–Au bond distances ranging from 3.31–3.38 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four Ca and five In atoms. There are a spread of Au–In bond distances ranging from 2.78–2.94 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four Ca and five In atoms. There are a spread of Au–In bond distances ranging from 2.77–2.99 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Au–In bond distances ranging from 2.79–2.98 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ca and four Au atoms. In the second In site, In is bonded in a 4-coordinate geometry to one Ca and four Au atoms. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Ca and four Au atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to three equivalent 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: 1279006
• Report Number(s): mp-630875
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Ca-In
Ca2In4Au3
crystal structure