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Title: Materials Data on CaSi2 by Materials Project

Abstract

CaSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form a mixture of edge and face-sharing CaSi12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.21 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are two shorter (3.11 Å) and four longer (3.21 Å) Si–Ca bond lengths. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths.

Publication Date:
Other Number(s):
mp-862
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaSi2; Ca-Si
OSTI Identifier:
1272789
DOI:
10.17188/1272789

Citation Formats

The Materials Project. Materials Data on CaSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272789.
The Materials Project. Materials Data on CaSi2 by Materials Project. United States. doi:10.17188/1272789.
The Materials Project. 2020. "Materials Data on CaSi2 by Materials Project". United States. doi:10.17188/1272789. https://www.osti.gov/servlets/purl/1272789. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1272789,
title = {Materials Data on CaSi2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form a mixture of edge and face-sharing CaSi12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.21 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three Si atoms. There are two shorter (3.11 Å) and four longer (3.21 Å) Si–Ca bond lengths. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths.},
doi = {10.17188/1272789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

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