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Title: Materials Data on NaBiS2 by Materials Project

Abstract

NaBiS2 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 BiS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.85 Å) and two longer (3.08 Å) Na–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.83 Å) and four longer (2.85 Å) Bi–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. In the second S2- site, S2- is bonded tomore » three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.83 Å) and two longer (2.85 Å) S–Bi bond lengths. In the sixth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. There are one shorter (2.83 Å) and two longer (2.85 Å) S–Bi bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1173043
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; NaBiS2; Bi-Na-S
OSTI Identifier:
1732676
DOI:
https://doi.org/10.17188/1732676

Citation Formats

The Materials Project. Materials Data on NaBiS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732676.
The Materials Project. Materials Data on NaBiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1732676
The Materials Project. 2020. "Materials Data on NaBiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1732676. https://www.osti.gov/servlets/purl/1732676. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732676,
title = {Materials Data on NaBiS2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBiS2 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 BiS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.85 Å) and two longer (3.08 Å) Na–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.83 Å) and four longer (2.85 Å) Bi–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.83 Å) and two longer (2.85 Å) S–Bi bond lengths. In the sixth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. There are one shorter (2.83 Å) and two longer (2.85 Å) S–Bi bond lengths.},
doi = {10.17188/1732676},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}