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

Title: Materials Data on Na2CuSbS3 by Materials Project

Abstract

Na2CuSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, a cornercorner with one NaS5 square pyramid, edges with three equivalent NaS6 octahedra, and edges with five equivalent NaS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–S bond distances ranging from 2.85–3.02 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one NaS6 octahedra, corners with two equivalent NaS5 square pyramids, edges with five equivalent NaS6 octahedra, and an edgeedge with one NaS5 square pyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Na–S bond distances ranging from 2.82–3.16 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.54 Å. There are threemore » inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded to five Na1+ and one Sb3+ atom to form a mixture of edge and corner-sharing SNa5Sb octahedra. The corner-sharing octahedra tilt angles range from 9–12°. In the third S2- site, S2- is bonded to four Na1+, one Cu1+, and one Sb3+ atom to form a mixture of edge and corner-sharing SNa4CuSb octahedra. The corner-sharing octahedra tilt angles range from 2–9°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555871
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; Na2CuSbS3; Cu-Na-S-Sb
OSTI Identifier:
1269038
DOI:
10.17188/1269038

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2CuSbS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269038.
Persson, Kristin, & Project, Materials. Materials Data on Na2CuSbS3 by Materials Project. United States. doi:10.17188/1269038.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2CuSbS3 by Materials Project". United States. doi:10.17188/1269038. https://www.osti.gov/servlets/purl/1269038. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1269038,
title = {Materials Data on Na2CuSbS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2CuSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, a cornercorner with one NaS5 square pyramid, edges with three equivalent NaS6 octahedra, and edges with five equivalent NaS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–S bond distances ranging from 2.85–3.02 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one NaS6 octahedra, corners with two equivalent NaS5 square pyramids, edges with five equivalent NaS6 octahedra, and an edgeedge with one NaS5 square pyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Na–S bond distances ranging from 2.82–3.16 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.54 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded to five Na1+ and one Sb3+ atom to form a mixture of edge and corner-sharing SNa5Sb octahedra. The corner-sharing octahedra tilt angles range from 9–12°. In the third S2- site, S2- is bonded to four Na1+, one Cu1+, and one Sb3+ atom to form a mixture of edge and corner-sharing SNa4CuSb octahedra. The corner-sharing octahedra tilt angles range from 2–9°.},
doi = {10.17188/1269038},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: