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Title: Materials Data on NaSbSe2 by Materials Project

Abstract

NaSbSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Na–Se bond distances ranging from 2.91–3.14 Å. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent SbSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Sb–Se bond distances ranging from 2.85–2.93 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa3Sb3 octahedra.more » The corner-sharing octahedra tilt angles range from 0–6°.« less

Publication Date:
Other Number(s):
mp-33333
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; NaSbSe2; Na-Sb-Se
OSTI Identifier:
1206559
DOI:
https://doi.org/10.17188/1206559

Citation Formats

The Materials Project. Materials Data on NaSbSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206559.
The Materials Project. Materials Data on NaSbSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1206559
The Materials Project. 2020. "Materials Data on NaSbSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1206559. https://www.osti.gov/servlets/purl/1206559. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1206559,
title = {Materials Data on NaSbSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSbSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Na–Se bond distances ranging from 2.91–3.14 Å. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent SbSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Sb–Se bond distances ranging from 2.85–2.93 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.},
doi = {10.17188/1206559},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}