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Title: Materials Data on K2Mg(PSe3)2 by Materials Project

Abstract

K2Mg(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 3.41–3.78 Å. Mg2+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.76–2.82 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Mg2+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mg2+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mg2+, and one P4+ atom.

Publication Date:
Other Number(s):
mp-11643
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; K2Mg(PSe3)2; K-Mg-P-Se
OSTI Identifier:
1188123
DOI:
https://doi.org/10.17188/1188123

Citation Formats

The Materials Project. Materials Data on K2Mg(PSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188123.
The Materials Project. Materials Data on K2Mg(PSe3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1188123
The Materials Project. 2020. "Materials Data on K2Mg(PSe3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1188123. https://www.osti.gov/servlets/purl/1188123. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1188123,
title = {Materials Data on K2Mg(PSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Mg(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 3.41–3.78 Å. Mg2+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.76–2.82 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Mg2+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mg2+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mg2+, and one P4+ atom.},
doi = {10.17188/1188123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}