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Title: Materials Data on KBaPSe4 by Materials Project

Abstract

KBaPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.85 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.68 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.22 Å) and one longer (2.23 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 two equivalent K1+, three equivalent Ba2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom.

Publication Date:
Other Number(s):
mp-18156
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; KBaPSe4; Ba-K-P-Se
OSTI Identifier:
1192942
DOI:
https://doi.org/10.17188/1192942

Citation Formats

The Materials Project. Materials Data on KBaPSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192942.
The Materials Project. Materials Data on KBaPSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1192942
The Materials Project. 2020. "Materials Data on KBaPSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1192942. https://www.osti.gov/servlets/purl/1192942. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1192942,
title = {Materials Data on KBaPSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {KBaPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.85 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.68 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.22 Å) and one longer (2.23 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 two equivalent K1+, three equivalent Ba2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom.},
doi = {10.17188/1192942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}