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Title: Materials Data on Nb2PS10 by Materials Project

Abstract

PNb2S10 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of one PNb2S10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.51–2.66 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.66 Å. P5+ is bonded to four S+1.20- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the second S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to twomore » Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the third S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the fourth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.05 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the sixth S+1.20- site, S+1.20- is bonded in a distorted water-like geometry to one P5+ and one S+1.20- atom. The S–S bond length is 2.07 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the ninth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the tenth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-648932
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; Nb2PS10; Nb-P-S
OSTI Identifier:
1280841
DOI:
https://doi.org/10.17188/1280841

Citation Formats

The Materials Project. Materials Data on Nb2PS10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280841.
The Materials Project. Materials Data on Nb2PS10 by Materials Project. United States. doi:https://doi.org/10.17188/1280841
The Materials Project. 2020. "Materials Data on Nb2PS10 by Materials Project". United States. doi:https://doi.org/10.17188/1280841. https://www.osti.gov/servlets/purl/1280841. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280841,
title = {Materials Data on Nb2PS10 by Materials Project},
author = {The Materials Project},
abstractNote = {PNb2S10 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of one PNb2S10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.51–2.66 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to eight S+1.20- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.52–2.66 Å. P5+ is bonded to four S+1.20- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the second S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.04 Å. In the third S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the fourth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. The S–S bond length is 2.05 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the sixth S+1.20- site, S+1.20- is bonded in a distorted water-like geometry to one P5+ and one S+1.20- atom. The S–S bond length is 2.07 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two Nb+3.50+ and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the ninth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one Nb+3.50+ and one P5+ atom. In the tenth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two Nb+3.50+ and one P5+ atom.},
doi = {10.17188/1280841},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}