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Title: Materials Data on YbPS4 by Materials Project

Abstract

YbPS4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.79–3.16 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent PS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.77–2.97 Å. In the third Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–3.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.94–1.98 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one YbS6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of P–S bond distances ranging from 2.04–2.14 Å. There are eight inequivalent S2- sites. In the first S2- site, S2-more » is bonded in a 2-coordinate geometry to one Yb3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Yb3+, one P5+, and one S2- atom. The S–S bond length is 2.05 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Yb3+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-1178981
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; YbPS4; P-S-Yb
OSTI Identifier:
1672742
DOI:
https://doi.org/10.17188/1672742

Citation Formats

The Materials Project. Materials Data on YbPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672742.
The Materials Project. Materials Data on YbPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1672742
The Materials Project. 2020. "Materials Data on YbPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1672742. https://www.osti.gov/servlets/purl/1672742. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1672742,
title = {Materials Data on YbPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {YbPS4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.79–3.16 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent PS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.77–2.97 Å. In the third Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–3.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.94–1.98 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one YbS6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of P–S bond distances ranging from 2.04–2.14 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Yb3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Yb3+, one P5+, and one S2- atom. The S–S bond length is 2.05 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Yb3+ and one S2- atom.},
doi = {10.17188/1672742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}