Materials Data on CaSi2 by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1201272· OSTI ID:1201272

The Materials Project

CaSi2 is alpha boron-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ca–Si bond distances ranging from 3.01–3.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Ca and three equivalent Si atoms to form distorted edge-sharing SiCa3Si3 octahedra. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four equivalent Ca and three equivalent Si atoms. All Si–Si bond lengths are 2.44 Å.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1201272
• Report Number(s): mp-2699
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CaSi2
Ca-Si