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Title: Materials Data on KBaSbSe3 by Materials Project

Abstract

KBaSbSe3 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 3.39–3.87 Å. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.72 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.59 Å) and one longer (2.65 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one K1+, four equivalent Ba2+, and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one Sb3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1190698
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; KBaSbSe3; Ba-K-Sb-Se
OSTI Identifier:
1678557
DOI:
https://doi.org/10.17188/1678557

Citation Formats

The Materials Project. Materials Data on KBaSbSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678557.
The Materials Project. Materials Data on KBaSbSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1678557
The Materials Project. 2020. "Materials Data on KBaSbSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1678557. https://www.osti.gov/servlets/purl/1678557. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1678557,
title = {Materials Data on KBaSbSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {KBaSbSe3 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 3.39–3.87 Å. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.72 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.59 Å) and one longer (2.65 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one K1+, four equivalent Ba2+, and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one Sb3+ atom.},
doi = {10.17188/1678557},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}