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Title: Materials Data on Na2PS3 by Materials Project

Abstract

Na2PS3 crystallizes in the monoclinic C2/m 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 a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Na–S bond distances ranging from 2.88–2.94 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Na–S bond distances ranging from 2.90–3.00 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and one P4+ atom to form a mixture of distorted edge and corner-sharing SNa4P trigonal bipyramids. In the second S2- site, S2- is bonded to four Na1+ and one P4+ atom to form a mixture of distorted edge and corner-sharing SNa4P square pyramids.

Publication Date:
Other Number(s):
mp-1101885
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; Na2PS3; Na-P-S
OSTI Identifier:
1744717
DOI:
https://doi.org/10.17188/1744717

Citation Formats

The Materials Project. Materials Data on Na2PS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744717.
The Materials Project. Materials Data on Na2PS3 by Materials Project. United States. doi:https://doi.org/10.17188/1744717
The Materials Project. 2020. "Materials Data on Na2PS3 by Materials Project". United States. doi:https://doi.org/10.17188/1744717. https://www.osti.gov/servlets/purl/1744717. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1744717,
title = {Materials Data on Na2PS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2PS3 crystallizes in the monoclinic C2/m 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 a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Na–S bond distances ranging from 2.88–2.94 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Na–S bond distances ranging from 2.90–3.00 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and one P4+ atom to form a mixture of distorted edge and corner-sharing SNa4P trigonal bipyramids. In the second S2- site, S2- is bonded to four Na1+ and one P4+ atom to form a mixture of distorted edge and corner-sharing SNa4P square pyramids.},
doi = {10.17188/1744717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}