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Title: Materials Data on K3SbSe3 by Materials Project

Abstract

K3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are three shorter (3.31 Å) and three longer (3.50 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are three shorter (3.33 Å) and three longer (3.48 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are three shorter (3.57 Å) and three longer (3.67 Å) K–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded to six K1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing SeK6Sb pentagonalmore » bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-17538
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; K3SbSe3; K-Sb-Se
OSTI Identifier:
1192560
DOI:
https://doi.org/10.17188/1192560

Citation Formats

The Materials Project. Materials Data on K3SbSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192560.
The Materials Project. Materials Data on K3SbSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1192560
The Materials Project. 2020. "Materials Data on K3SbSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1192560. https://www.osti.gov/servlets/purl/1192560. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192560,
title = {Materials Data on K3SbSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {K3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are three shorter (3.31 Å) and three longer (3.50 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are three shorter (3.33 Å) and three longer (3.48 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are three shorter (3.57 Å) and three longer (3.67 Å) K–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded to six K1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing SeK6Sb pentagonal bipyramids.},
doi = {10.17188/1192560},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}