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Title: Materials Data on Ca14Si19 by Materials Project

Abstract

Ca14Si19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.97–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.90–3.15 Å. In the third Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.95–3.31 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 3.11–3.47 Å. In the fifth Ca2+ site, Ca2+ is bonded in an octahedral geometry to six equivalent Si+1.47- atoms. All Ca–Si bond lengths are 3.23 Å. There are five inequivalent Si+1.47- sites. In the first Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to seven Ca2+ and two Si+1.47- atoms. There are one shorter (2.35 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si+1.47- site, Si+1.47- ismore » bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Si+1.47- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+1.47- site, Si+1.47- is bonded in a 10-coordinate geometry to seven Ca2+ and three equivalent Si+1.47- atoms. In the fourth Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to six Ca2+ and three Si+1.47- atoms. The Si–Si bond length is 2.39 Å. In the fifth Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to six Ca2+ and three equivalent Si+1.47- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29013
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca14Si19; Ca-Si
OSTI Identifier:
1203062
DOI:
https://doi.org/10.17188/1203062

Citation Formats

The Materials Project. Materials Data on Ca14Si19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203062.
The Materials Project. Materials Data on Ca14Si19 by Materials Project. United States. doi:https://doi.org/10.17188/1203062
The Materials Project. 2020. "Materials Data on Ca14Si19 by Materials Project". United States. doi:https://doi.org/10.17188/1203062. https://www.osti.gov/servlets/purl/1203062. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1203062,
title = {Materials Data on Ca14Si19 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca14Si19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.97–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.90–3.15 Å. In the third Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.95–3.31 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 3.11–3.47 Å. In the fifth Ca2+ site, Ca2+ is bonded in an octahedral geometry to six equivalent Si+1.47- atoms. All Ca–Si bond lengths are 3.23 Å. There are five inequivalent Si+1.47- sites. In the first Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to seven Ca2+ and two Si+1.47- atoms. There are one shorter (2.35 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Si+1.47- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+1.47- site, Si+1.47- is bonded in a 10-coordinate geometry to seven Ca2+ and three equivalent Si+1.47- atoms. In the fourth Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to six Ca2+ and three Si+1.47- atoms. The Si–Si bond length is 2.39 Å. In the fifth Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to six Ca2+ and three equivalent Si+1.47- atoms.},
doi = {10.17188/1203062},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}