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Title: Materials Data on KBaAsSe3 by Materials Project

Abstract

KBaAsSe3 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 3.33–3.89 Å. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.66 Å. As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.48 Å) As–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 As3+ atom. In the second Se2- site, Se2- is bonded to one K1+, four equivalent Ba2+, and one As3+ atom to form a mixture of distorted corner and edge-sharing SeKBa4As octahedra. The corner-sharing octahedra tilt angles range from 25–36°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one As3+ atom.

Publication Date:
Other Number(s):
mp-1191826
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; KBaAsSe3; As-Ba-K-Se
OSTI Identifier:
1652629
DOI:
https://doi.org/10.17188/1652629

Citation Formats

The Materials Project. Materials Data on KBaAsSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652629.
The Materials Project. Materials Data on KBaAsSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1652629
The Materials Project. 2020. "Materials Data on KBaAsSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1652629. https://www.osti.gov/servlets/purl/1652629. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1652629,
title = {Materials Data on KBaAsSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {KBaAsSe3 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 3.33–3.89 Å. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.66 Å. As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.48 Å) As–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 As3+ atom. In the second Se2- site, Se2- is bonded to one K1+, four equivalent Ba2+, and one As3+ atom to form a mixture of distorted corner and edge-sharing SeKBa4As octahedra. The corner-sharing octahedra tilt angles range from 25–36°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one As3+ atom.},
doi = {10.17188/1652629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}