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Title: Materials Data on KBiSe2 by Materials Project

Abstract

KBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with six equivalent KSe6 octahedra, edges with four equivalent KSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.13 Å) K–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent KSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.13 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent K1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeK2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent K1+ and two equivalent Bi3+ atoms to form SeK4Bi2 octahedra that share corners with six equivalent SeK4Bi2 octahedra and edges with twelve SeK2Bi4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1223436
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; KBiSe2; Bi-K-Se
OSTI Identifier:
1708635
DOI:
https://doi.org/10.17188/1708635

Citation Formats

The Materials Project. Materials Data on KBiSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708635.
The Materials Project. Materials Data on KBiSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1708635
The Materials Project. 2020. "Materials Data on KBiSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1708635. https://www.osti.gov/servlets/purl/1708635. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1708635,
title = {Materials Data on KBiSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {KBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with six equivalent KSe6 octahedra, edges with four equivalent KSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.13 Å) K–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent KSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.13 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent K1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeK2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent K1+ and two equivalent Bi3+ atoms to form SeK4Bi2 octahedra that share corners with six equivalent SeK4Bi2 octahedra and edges with twelve SeK2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1708635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}