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Title: Materials Data on ZnAgPS4 by Materials Project

Abstract

AgZnPS4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.65 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.40 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with four equivalent ZnS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.06–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, andmore » one P5+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558807
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; ZnAgPS4; Ag-P-S-Zn
OSTI Identifier:
1270507
DOI:
10.17188/1270507

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZnAgPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270507.
Persson, Kristin, & Project, Materials. Materials Data on ZnAgPS4 by Materials Project. United States. doi:10.17188/1270507.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZnAgPS4 by Materials Project". United States. doi:10.17188/1270507. https://www.osti.gov/servlets/purl/1270507. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1270507,
title = {Materials Data on ZnAgPS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AgZnPS4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.65 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.40 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with four equivalent ZnS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.06–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1270507},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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