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Title: Materials Data on Nb(PS4)2 by Materials Project

Abstract

P2NbS8 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two P2NbS8 sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to eight S+1.88- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.68 Å. P5+ is bonded to four S+1.88- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.00–2.15 Å. There are five inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom. The S–S bond length is 2.02 Å. In the second S+1.88- site, S+1.88- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fourth S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fifth S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom.

Publication Date:
Other Number(s):
mp-559923
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; Nb(PS4)2; Nb-P-S
OSTI Identifier:
1271147
DOI:
https://doi.org/10.17188/1271147

Citation Formats

The Materials Project. Materials Data on Nb(PS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271147.
The Materials Project. Materials Data on Nb(PS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1271147
The Materials Project. 2020. "Materials Data on Nb(PS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1271147. https://www.osti.gov/servlets/purl/1271147. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1271147,
title = {Materials Data on Nb(PS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {P2NbS8 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two P2NbS8 sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to eight S+1.88- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.68 Å. P5+ is bonded to four S+1.88- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.00–2.15 Å. There are five inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom. The S–S bond length is 2.02 Å. In the second S+1.88- site, S+1.88- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fourth S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the fifth S+1.88- site, S+1.88- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.88- atom.},
doi = {10.17188/1271147},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}