DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KBaPS4 by Materials Project

Abstract

KBaPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.79 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.51 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, three equivalent Ba2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-17088
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; KBaPS4; Ba-K-P-S
OSTI Identifier:
1192322
DOI:
https://doi.org/10.17188/1192322

Citation Formats

The Materials Project. Materials Data on KBaPS4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1192322.
The Materials Project. Materials Data on KBaPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1192322
The Materials Project. 2017. "Materials Data on KBaPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1192322. https://www.osti.gov/servlets/purl/1192322. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1192322,
title = {Materials Data on KBaPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {KBaPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.79 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.51 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, three equivalent Ba2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom.},
doi = {10.17188/1192322},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}