Materials Data on BaSiC by Materials Project

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

DOI:https://doi.org/10.17188/1683772· OSTI ID:1683772

BaSiC crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five Si4- atoms to form a mixture of corner and edge-sharing BaSi5 trigonal bipyramids. There are a spread of Ba–Si bond distances ranging from 3.33–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.20–3.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to five Ba2+ and two equivalent C2+ atoms. Both Si–C bond lengths are 2.01 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to five Ba2+ and two equivalent C2+ atoms. Both Si–C bond lengths are 2.00 Å. C2+ is bonded in a 2-coordinate geometry to two Si4- 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: 1683772
• Report Number(s): mp-1190675
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-C-Si
BaSiC
crystal structure