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Title: Materials Data on KPSe3 by Materials Project

Abstract

KPSe3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.55 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-571452
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; KPSe3; K-P-Se
OSTI Identifier:
1276266
DOI:
10.17188/1276266

Citation Formats

The Materials Project. Materials Data on KPSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276266.
The Materials Project. Materials Data on KPSe3 by Materials Project. United States. doi:10.17188/1276266.
The Materials Project. 2020. "Materials Data on KPSe3 by Materials Project". United States. doi:10.17188/1276266. https://www.osti.gov/servlets/purl/1276266. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1276266,
title = {Materials Data on KPSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {KPSe3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.55 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one P5+ atom.},
doi = {10.17188/1276266},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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