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Title: Materials Data on P2S7 by Materials Project

Abstract

P2S7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two P2S7 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.43- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.94–2.15 Å. In the second P5+ site, P5+ is bonded to four S+1.43- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.15 Å. There are seven inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a single-bond geometry to one P5+ atom. In the second S+1.43- site, S+1.43- is bonded in a distorted single-bond geometry to one P5+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the third S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one P5+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the fourth S+1.43- site, S+1.43- is bonded in a water-like geometry to two S+1.43- atoms. In the fifth S+1.43- site, S+1.43- is bonded in an L-shaped geometry to two P5+ atoms. In the sixthmore » S+1.43- site, S+1.43- is bonded in an L-shaped geometry to two P5+ atoms. In the seventh S+1.43- site, S+1.43- is bonded in a single-bond geometry to one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199938
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; P2S7; P-S
OSTI Identifier:
1711509
DOI:
https://doi.org/10.17188/1711509

Citation Formats

The Materials Project. Materials Data on P2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711509.
The Materials Project. Materials Data on P2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1711509
The Materials Project. 2020. "Materials Data on P2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1711509. https://www.osti.gov/servlets/purl/1711509. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1711509,
title = {Materials Data on P2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {P2S7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two P2S7 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.43- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.94–2.15 Å. In the second P5+ site, P5+ is bonded to four S+1.43- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.15 Å. There are seven inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a single-bond geometry to one P5+ atom. In the second S+1.43- site, S+1.43- is bonded in a distorted single-bond geometry to one P5+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the third S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one P5+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the fourth S+1.43- site, S+1.43- is bonded in a water-like geometry to two S+1.43- atoms. In the fifth S+1.43- site, S+1.43- is bonded in an L-shaped geometry to two P5+ atoms. In the sixth S+1.43- site, S+1.43- is bonded in an L-shaped geometry to two P5+ atoms. In the seventh S+1.43- site, S+1.43- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1711509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}