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Title: Materials Data on KBi(PS3)2 by Materials Project

Abstract

KBi(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.69 Å. Bi1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.76–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the fourth S2- site, S2- ismore » bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Bi1+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557437
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; KBi(PS3)2; Bi-K-P-S
OSTI Identifier:
1269840
DOI:
10.17188/1269840

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KBi(PS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269840.
Persson, Kristin, & Project, Materials. Materials Data on KBi(PS3)2 by Materials Project. United States. doi:10.17188/1269840.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KBi(PS3)2 by Materials Project". United States. doi:10.17188/1269840. https://www.osti.gov/servlets/purl/1269840. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269840,
title = {Materials Data on KBi(PS3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KBi(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.69 Å. Bi1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.76–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Bi1+, and one P5+ atom.},
doi = {10.17188/1269840},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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