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Title: Materials Data on CaAlSi by Materials Project

Abstract

CaAlSi crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.16 Å) and three longer (3.23 Å) Ca–Al bond lengths. There are three shorter (3.26 Å) and three longer (3.38 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.16 Å) and three longer (3.26 Å) Ca–Al bond lengths. There are three shorter (3.24 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. All Ca–Al bond lengths are 3.40 Å. All Ca–Si bond lengths are 3.18 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. In the secondmore » Al site, Al is bonded in a distorted trigonal planar geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.43 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the second Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms.« less

Publication Date:
Other Number(s):
mp-570150
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; CaAlSi; Al-Ca-Si
OSTI Identifier:
1275544
DOI:
10.17188/1275544

Citation Formats

The Materials Project. Materials Data on CaAlSi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275544.
The Materials Project. Materials Data on CaAlSi by Materials Project. United States. doi:10.17188/1275544.
The Materials Project. 2020. "Materials Data on CaAlSi by Materials Project". United States. doi:10.17188/1275544. https://www.osti.gov/servlets/purl/1275544. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1275544,
title = {Materials Data on CaAlSi by Materials Project},
author = {The Materials Project},
abstractNote = {CaAlSi crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.16 Å) and three longer (3.23 Å) Ca–Al bond lengths. There are three shorter (3.26 Å) and three longer (3.38 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.16 Å) and three longer (3.26 Å) Ca–Al bond lengths. There are three shorter (3.24 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. All Ca–Al bond lengths are 3.40 Å. All Ca–Si bond lengths are 3.18 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.43 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the second Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms.},
doi = {10.17188/1275544},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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