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Title: Materials Data on PSe by Materials Project

Abstract

PSe crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four PSe ribbons oriented in the (0, 1, 0) direction. there are four inequivalent P sites. In the first P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. The P–P bond length is 2.21 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. Both P–Se bond lengths are 2.31 Å. In the third P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. The P–P bond length is 2.21 Å. Both P–Se bond lengths are 2.28 Å. In the fourth P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. Both P–Se bond lengths are 2.31 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in an L-shaped geometry to two P atoms. In the second Se site, Se is bonded in a water-like geometry to twomore » P atoms. In the third Se site, Se is bonded in a water-like geometry to two P atoms. In the fourth Se site, Se is bonded in a water-like geometry to two P atoms.« less

Publication Date:
Other Number(s):
mp-28885
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; PSe; P-Se
OSTI Identifier:
1202963
DOI:
https://doi.org/10.17188/1202963

Citation Formats

The Materials Project. Materials Data on PSe by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202963.
The Materials Project. Materials Data on PSe by Materials Project. United States. doi:https://doi.org/10.17188/1202963
The Materials Project. 2020. "Materials Data on PSe by Materials Project". United States. doi:https://doi.org/10.17188/1202963. https://www.osti.gov/servlets/purl/1202963. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1202963,
title = {Materials Data on PSe by Materials Project},
author = {The Materials Project},
abstractNote = {PSe crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four PSe ribbons oriented in the (0, 1, 0) direction. there are four inequivalent P sites. In the first P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. The P–P bond length is 2.21 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. Both P–Se bond lengths are 2.31 Å. In the third P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. The P–P bond length is 2.21 Å. Both P–Se bond lengths are 2.28 Å. In the fourth P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. Both P–Se bond lengths are 2.31 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in an L-shaped geometry to two P atoms. In the second Se site, Se is bonded in a water-like geometry to two P atoms. In the third Se site, Se is bonded in a water-like geometry to two P atoms. In the fourth Se site, Se is bonded in a water-like geometry to two P atoms.},
doi = {10.17188/1202963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}