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Title: Materials Data on BaPSe3 by Materials Project

Abstract

BaPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.87 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one P4+ atom.

Publication Date:
Other Number(s):
mp-11008
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; BaPSe3; Ba-P-Se
OSTI Identifier:
1187515
DOI:
https://doi.org/10.17188/1187515

Citation Formats

The Materials Project. Materials Data on BaPSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187515.
The Materials Project. Materials Data on BaPSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1187515
The Materials Project. 2020. "Materials Data on BaPSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1187515. https://www.osti.gov/servlets/purl/1187515. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1187515,
title = {Materials Data on BaPSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.87 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one P4+ atom.},
doi = {10.17188/1187515},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}