DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NaCdAsS3 by Materials Project

Abstract

NaCdAsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with four equivalent NaS6 octahedra, edges with two equivalent NaS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Na–S bond distances ranging from 2.92–3.18 Å. Cd2+ is bonded to six S2- atoms to form distorted CdS6 octahedra that share a cornercorner with one NaS6 octahedra, corners with four equivalent CdS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedra tilt angles range from 13–27°. There are a spread of Cd–S bond distances ranging from 2.58–3.17 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Cd2+, and one As3+ atom. In the second S2- site, S2- is bonded to three equivalent Na1+, one Cd2+, and onemore » As3+ atom to form distorted SNa3CdAs square pyramids that share corners with two equivalent SNaCd4As octahedra, corners with two equivalent SNa3CdAs square pyramids, edges with three equivalent SNaCd4As octahedra, and edges with two equivalent SNa3CdAs square pyramids. The corner-sharing octahedra tilt angles range from 14–83°. In the third S2- site, S2- is bonded to one Na1+, four equivalent Cd2+, and one As3+ atom to form distorted SNaCd4As octahedra that share corners with four equivalent SNaCd4As octahedra, corners with two equivalent SNa3CdAs square pyramids, edges with four equivalent SNaCd4As octahedra, and edges with three equivalent SNa3CdAs square pyramids. The corner-sharing octahedral tilt angles are 13°.« less

Authors:
Publication Date:
Other Number(s):
mp-1192203
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; NaCdAsS3; As-Cd-Na-S
OSTI Identifier:
1732110
DOI:
https://doi.org/10.17188/1732110

Citation Formats

The Materials Project. Materials Data on NaCdAsS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732110.
The Materials Project. Materials Data on NaCdAsS3 by Materials Project. United States. doi:https://doi.org/10.17188/1732110
The Materials Project. 2020. "Materials Data on NaCdAsS3 by Materials Project". United States. doi:https://doi.org/10.17188/1732110. https://www.osti.gov/servlets/purl/1732110. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732110,
title = {Materials Data on NaCdAsS3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCdAsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with four equivalent NaS6 octahedra, edges with two equivalent NaS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Na–S bond distances ranging from 2.92–3.18 Å. Cd2+ is bonded to six S2- atoms to form distorted CdS6 octahedra that share a cornercorner with one NaS6 octahedra, corners with four equivalent CdS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedra tilt angles range from 13–27°. There are a spread of Cd–S bond distances ranging from 2.58–3.17 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Cd2+, and one As3+ atom. In the second S2- site, S2- is bonded to three equivalent Na1+, one Cd2+, and one As3+ atom to form distorted SNa3CdAs square pyramids that share corners with two equivalent SNaCd4As octahedra, corners with two equivalent SNa3CdAs square pyramids, edges with three equivalent SNaCd4As octahedra, and edges with two equivalent SNa3CdAs square pyramids. The corner-sharing octahedra tilt angles range from 14–83°. In the third S2- site, S2- is bonded to one Na1+, four equivalent Cd2+, and one As3+ atom to form distorted SNaCd4As octahedra that share corners with four equivalent SNaCd4As octahedra, corners with two equivalent SNa3CdAs square pyramids, edges with four equivalent SNaCd4As octahedra, and edges with three equivalent SNa3CdAs square pyramids. The corner-sharing octahedral tilt angles are 13°.},
doi = {10.17188/1732110},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}