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Title: Materials Data on K3Bi(PS4)2 by Materials Project

Abstract

K3Bi(PS4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.79 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.84 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.89 Å. Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.12 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- ismore » bonded in a 1-coordinate geometry to two K1+, two equivalent Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Bi3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted see-saw-like geometry to two K1+, one Bi3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Bi3+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554216
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; K3Bi(PS4)2; Bi-K-P-S
OSTI Identifier:
1267799
DOI:
10.17188/1267799

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3Bi(PS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267799.
Persson, Kristin, & Project, Materials. Materials Data on K3Bi(PS4)2 by Materials Project. United States. doi:10.17188/1267799.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3Bi(PS4)2 by Materials Project". United States. doi:10.17188/1267799. https://www.osti.gov/servlets/purl/1267799. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1267799,
title = {Materials Data on K3Bi(PS4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3Bi(PS4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.79 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.84 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.89 Å. Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.12 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Bi3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted see-saw-like geometry to two K1+, one Bi3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Bi3+, and one P5+ atom.},
doi = {10.17188/1267799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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