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Title: Materials Data on K2WSe4 by Materials Project

Abstract

K2WSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.76 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.57–3.79 Å. W6+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of W–Se bond distances ranging from 2.33–2.35 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four K1+ and one W6+ atom to form distorted SeK4W trigonal bipyramids that share a cornercorner with one SeK5W octahedra, corners with four equivalent SeK4W trigonal bipyramids, and edges with five equivalent SeK5W octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Se2- site, Se2- is bonded to five K1+ and one W6+ atom to form distorted SeK5W octahedra that share corners with four equivalent SeK5W octahedra, a cornercorner with one SeK4W trigonal bipyramid, edges with two equivalent SeK5W octahedra, and edges with five equivalent SeK4Wmore » trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–69°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one W6+ atom.« less

Publication Date:
Other Number(s):
mp-18138
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; K2WSe4; K-Se-W
OSTI Identifier:
1192925
DOI:
https://doi.org/10.17188/1192925

Citation Formats

The Materials Project. Materials Data on K2WSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192925.
The Materials Project. Materials Data on K2WSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1192925
The Materials Project. 2020. "Materials Data on K2WSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1192925. https://www.osti.gov/servlets/purl/1192925. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192925,
title = {Materials Data on K2WSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2WSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.76 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.57–3.79 Å. W6+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of W–Se bond distances ranging from 2.33–2.35 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four K1+ and one W6+ atom to form distorted SeK4W trigonal bipyramids that share a cornercorner with one SeK5W octahedra, corners with four equivalent SeK4W trigonal bipyramids, and edges with five equivalent SeK5W octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Se2- site, Se2- is bonded to five K1+ and one W6+ atom to form distorted SeK5W octahedra that share corners with four equivalent SeK5W octahedra, a cornercorner with one SeK4W trigonal bipyramid, edges with two equivalent SeK5W octahedra, and edges with five equivalent SeK4W trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–69°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one W6+ atom.},
doi = {10.17188/1192925},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}