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Title: Materials Data on NaBiSe2 by Materials Project

Abstract

NaBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.97 Å) and two longer (3.20 Å) Na–Se bond lengths. Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.96 Å) and four longer (2.97 Å) Bi–Se bond lengths. Se2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

Authors:
Publication Date:
Other Number(s):
mp-35015
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; NaBiSe2; Bi-Na-Se
OSTI Identifier:
1206924
DOI:
https://doi.org/10.17188/1206924

Citation Formats

The Materials Project. Materials Data on NaBiSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206924.
The Materials Project. Materials Data on NaBiSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1206924
The Materials Project. 2020. "Materials Data on NaBiSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1206924. https://www.osti.gov/servlets/purl/1206924. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1206924,
title = {Materials Data on NaBiSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.97 Å) and two longer (3.20 Å) Na–Se bond lengths. Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.96 Å) and four longer (2.97 Å) Bi–Se bond lengths. Se2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.},
doi = {10.17188/1206924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}