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Title: Materials Data on K2Hg(PSe3)2 by Materials Project

Abstract

K2Hg(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 3.42–3.62 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.51 Å. Hg2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.66–2.77 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 2.17–2.25 Å. In the second 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 2.16–2.26 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinatemore » geometry to two equivalent K1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Hg2+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Hg2+, and one P4+ atom.« less

Publication Date:
Other Number(s):
mp-568855
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; K2Hg(PSe3)2; Hg-K-P-Se
OSTI Identifier:
1274731
DOI:
10.17188/1274731

Citation Formats

The Materials Project. Materials Data on K2Hg(PSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274731.
The Materials Project. Materials Data on K2Hg(PSe3)2 by Materials Project. United States. doi:10.17188/1274731.
The Materials Project. 2020. "Materials Data on K2Hg(PSe3)2 by Materials Project". United States. doi:10.17188/1274731. https://www.osti.gov/servlets/purl/1274731. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1274731,
title = {Materials Data on K2Hg(PSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Hg(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 3.42–3.62 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.51 Å. Hg2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.66–2.77 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 2.17–2.25 Å. In the second 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 2.16–2.26 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Hg2+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Hg2+, and one P4+ atom.},
doi = {10.17188/1274731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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