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Title: Materials Data on K2PSe3 by Materials Project

Abstract

K2PSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.47 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.92 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.98 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.80 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.22 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All P–Se bond lengths are 2.21 Å. There are six inequivalent Se2- sites. In the first Se2- site,more » Se2- is bonded in a 5-coordinate geometry to four K1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-31314
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; K2PSe3; K-P-Se
OSTI Identifier:
1205585
DOI:
https://doi.org/10.17188/1205585

Citation Formats

The Materials Project. Materials Data on K2PSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205585.
The Materials Project. Materials Data on K2PSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1205585
The Materials Project. 2020. "Materials Data on K2PSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1205585. https://www.osti.gov/servlets/purl/1205585. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1205585,
title = {Materials Data on K2PSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2PSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.47 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.92 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.98 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.80 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.22 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All P–Se bond lengths are 2.21 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom.},
doi = {10.17188/1205585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}