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Title: Materials Data on KBi(PSe3)2 by Materials Project

Abstract

KBi(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.52 Å. Bi1+ is bonded to six Se2- atoms to form distorted corner-sharing BiSe6 pentagonal pyramids. There are a spread of Bi–Se bond distances ranging from 2.86–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.24 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the fourth Se2- site,more » Se2- is bonded in a 3-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-569435
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(PSe3)2; Bi-K-P-Se
OSTI Identifier:
1275098
DOI:
10.17188/1275098

Citation Formats

The Materials Project. Materials Data on KBi(PSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275098.
The Materials Project. Materials Data on KBi(PSe3)2 by Materials Project. United States. doi:10.17188/1275098.
The Materials Project. 2020. "Materials Data on KBi(PSe3)2 by Materials Project". United States. doi:10.17188/1275098. https://www.osti.gov/servlets/purl/1275098. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1275098,
title = {Materials Data on KBi(PSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KBi(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.52 Å. Bi1+ is bonded to six Se2- atoms to form distorted corner-sharing BiSe6 pentagonal pyramids. There are a spread of Bi–Se bond distances ranging from 2.86–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.24 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi1+ and one P5+ atom.},
doi = {10.17188/1275098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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