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Title: Materials Data on Ca4SiP4 by Materials Project

Abstract

Ca4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ca–Si bond length is 3.00 Å. There are three shorter (2.94 Å) and three longer (3.09 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ca–Si bond length is 2.98 Å. There are a spread of Ca–P bond distances ranging from 2.91–3.10 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Ca2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.27 Å. In the second Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Ca2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.26 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Ca2+ and one Si4- atom. In the second P1- site, P1- is bonded to six Ca2+ and onemore » Si4- atom to form a mixture of distorted corner, edge, and face-sharing PCa6Si pentagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1214132
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; Ca4SiP4; Ca-P-Si
OSTI Identifier:
1676850
DOI:
https://doi.org/10.17188/1676850

Citation Formats

The Materials Project. Materials Data on Ca4SiP4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676850.
The Materials Project. Materials Data on Ca4SiP4 by Materials Project. United States. doi:https://doi.org/10.17188/1676850
The Materials Project. 2020. "Materials Data on Ca4SiP4 by Materials Project". United States. doi:https://doi.org/10.17188/1676850. https://www.osti.gov/servlets/purl/1676850. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1676850,
title = {Materials Data on Ca4SiP4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ca–Si bond length is 3.00 Å. There are three shorter (2.94 Å) and three longer (3.09 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ca–Si bond length is 2.98 Å. There are a spread of Ca–P bond distances ranging from 2.91–3.10 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Ca2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.27 Å. In the second Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Ca2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.26 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Ca2+ and one Si4- atom. In the second P1- site, P1- is bonded to six Ca2+ and one Si4- atom to form a mixture of distorted corner, edge, and face-sharing PCa6Si pentagonal bipyramids.},
doi = {10.17188/1676850},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}