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Title: Materials Data on ErPS4 by Materials Project

Abstract

ErPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.81 Å) and four longer (2.99 Å) Er–S bond lengths. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. All Er–S bond lengths are 2.89 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Er3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Er3+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-5036
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; ErPS4; Er-P-S
OSTI Identifier:
1208585
DOI:
https://doi.org/10.17188/1208585

Citation Formats

The Materials Project. Materials Data on ErPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208585.
The Materials Project. Materials Data on ErPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1208585
The Materials Project. 2020. "Materials Data on ErPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1208585. https://www.osti.gov/servlets/purl/1208585. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1208585,
title = {Materials Data on ErPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {ErPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.81 Å) and four longer (2.99 Å) Er–S bond lengths. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. All Er–S bond lengths are 2.89 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Er3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Er3+ and one P5+ atom.},
doi = {10.17188/1208585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}