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

Abstract

P2NbS8 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Nb5+ is bonded to eight S+1.88- atoms to form distorted NbS8 hexagonal bipyramids that share edges with two equivalent PS4 tetrahedra and a faceface with one NbS8 hexagonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.52–2.71 Å. P5+ is bonded to four S+1.88- atoms to form PS4 tetrahedra that share corners with two equivalent PS4 tetrahedra and an edgeedge with one NbS8 hexagonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.14 Å. There are four inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the second 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 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 a water-like geometry to two equivalent P5+ atoms.

Publication Date:
Other Number(s):
mp-28130
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:
1202254
DOI:
https://doi.org/10.17188/1202254

Citation Formats

The Materials Project. Materials Data on Nb(PS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202254.
The Materials Project. Materials Data on Nb(PS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202254
The Materials Project. 2020. "Materials Data on Nb(PS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202254. https://www.osti.gov/servlets/purl/1202254. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1202254,
title = {Materials Data on Nb(PS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {P2NbS8 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Nb5+ is bonded to eight S+1.88- atoms to form distorted NbS8 hexagonal bipyramids that share edges with two equivalent PS4 tetrahedra and a faceface with one NbS8 hexagonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.52–2.71 Å. P5+ is bonded to four S+1.88- atoms to form PS4 tetrahedra that share corners with two equivalent PS4 tetrahedra and an edgeedge with one NbS8 hexagonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.14 Å. There are four inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the second 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 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 a water-like geometry to two equivalent P5+ atoms.},
doi = {10.17188/1202254},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}