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Title: Materials Data on Na2PSe3 by Materials Project

Abstract

Na2PSe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Na–Se bond distances ranging from 3.06–3.23 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.14–3.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom.

Publication Date:
Other Number(s):
mp-567228
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; Na2PSe3; Na-P-Se
OSTI Identifier:
1272847
DOI:
https://doi.org/10.17188/1272847

Citation Formats

The Materials Project. Materials Data on Na2PSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272847.
The Materials Project. Materials Data on Na2PSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1272847
The Materials Project. 2020. "Materials Data on Na2PSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1272847. https://www.osti.gov/servlets/purl/1272847. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1272847,
title = {Materials Data on Na2PSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2PSe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Na–Se bond distances ranging from 3.06–3.23 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.14–3.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom.},
doi = {10.17188/1272847},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}