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Title: Materials Data on KBiSe2 by Materials Project

Abstract

KBiSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with four equivalent KSe6 octahedra, edges with four equivalent KSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of K–Se bond distances ranging from 3.10–3.50 Å. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent KSe6 octahedra, corners with four equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent KSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Bi–Se bond distances ranging from 2.92–3.10 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeK3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeK3Bi3 octahedra.more » The corner-sharing octahedra tilt angles range from 0–10°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-36539
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; KBiSe2; Bi-K-Se
OSTI Identifier:
1207195
DOI:
10.17188/1207195

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KBiSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207195.
Persson, Kristin, & Project, Materials. Materials Data on KBiSe2 by Materials Project. United States. doi:10.17188/1207195.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KBiSe2 by Materials Project". United States. doi:10.17188/1207195. https://www.osti.gov/servlets/purl/1207195. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1207195,
title = {Materials Data on KBiSe2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KBiSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with four equivalent KSe6 octahedra, edges with four equivalent KSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of K–Se bond distances ranging from 3.10–3.50 Å. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent KSe6 octahedra, corners with four equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent KSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Bi–Se bond distances ranging from 2.92–3.10 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeK3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second Se2- site, Se2- is bonded to three equivalent K1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeK3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.},
doi = {10.17188/1207195},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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