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Title: Materials Data on ZnPS3 by Materials Project

Abstract

ZnPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZnPS3 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form edge-sharing ZnS6 octahedra. There are four shorter (2.58 Å) and two longer (2.59 Å) Zn–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one P4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3342
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; ZnPS3; P-S-Zn
OSTI Identifier:
1206576
DOI:
10.17188/1206576

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZnPS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206576.
Persson, Kristin, & Project, Materials. Materials Data on ZnPS3 by Materials Project. United States. doi:10.17188/1206576.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZnPS3 by Materials Project". United States. doi:10.17188/1206576. https://www.osti.gov/servlets/purl/1206576. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1206576,
title = {Materials Data on ZnPS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZnPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZnPS3 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form edge-sharing ZnS6 octahedra. There are four shorter (2.58 Å) and two longer (2.59 Å) Zn–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one P4+ atom.},
doi = {10.17188/1206576},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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