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Title: Materials Data on Ba4SiP4 by Materials Project

Abstract

Ba4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ba–Si bond length is 3.31 Å. There are a spread of Ba–P bond distances ranging from 3.32–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ba–Si bond length is 3.32 Å. There are three shorter (3.35 Å) and three longer (3.36 Å) Ba–P bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Ba2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.32 Å. In the second Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Ba2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.31 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4- atom. In the second P1- site, P1- is bonded in a 7-coordinate geometry to six Ba2+more » and one Si4- atom.« less

Publication Date:
Other Number(s):
mp-14214
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; Ba4SiP4; Ba-P-Si
OSTI Identifier:
1190560
DOI:
https://doi.org/10.17188/1190560

Citation Formats

The Materials Project. Materials Data on Ba4SiP4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190560.
The Materials Project. Materials Data on Ba4SiP4 by Materials Project. United States. doi:https://doi.org/10.17188/1190560
The Materials Project. 2020. "Materials Data on Ba4SiP4 by Materials Project". United States. doi:https://doi.org/10.17188/1190560. https://www.osti.gov/servlets/purl/1190560. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1190560,
title = {Materials Data on Ba4SiP4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ba–Si bond length is 3.31 Å. There are a spread of Ba–P bond distances ranging from 3.32–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ba–Si bond length is 3.32 Å. There are three shorter (3.35 Å) and three longer (3.36 Å) Ba–P bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Ba2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.32 Å. In the second Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Ba2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.31 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4- atom. In the second P1- site, P1- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4- atom.},
doi = {10.17188/1190560},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}