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Title: Materials Data on NaSbS2 by Materials Project

Abstract

NaSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.79 Å) and two longer (3.01 Å) Na–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.76 Å) and four longer (2.79 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of cornermore » and edge-sharing SNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.« less

Publication Date:
Other Number(s):
mp-1173513
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; NaSbS2; Na-S-Sb
OSTI Identifier:
1694550
DOI:
https://doi.org/10.17188/1694550

Citation Formats

The Materials Project. Materials Data on NaSbS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694550.
The Materials Project. Materials Data on NaSbS2 by Materials Project. United States. doi:https://doi.org/10.17188/1694550
The Materials Project. 2020. "Materials Data on NaSbS2 by Materials Project". United States. doi:https://doi.org/10.17188/1694550. https://www.osti.gov/servlets/purl/1694550. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1694550,
title = {Materials Data on NaSbS2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.79 Å) and two longer (3.01 Å) Na–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.76 Å) and four longer (2.79 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.},
doi = {10.17188/1694550},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}