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Title: Materials Data on YPS4 by Materials Project

Abstract

YPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (3.01 Å) Y–S bond lengths. In the second Y3+ site, Y3+ is bonded to eight S2- atoms to form distorted YS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.91 Å) and four longer (2.92 Å) Y–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent YS8 hexagonal bipyramids. 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 Y3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Y3+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-31266
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; YPS4; P-S-Y
OSTI Identifier:
1205544
DOI:
https://doi.org/10.17188/1205544

Citation Formats

The Materials Project. Materials Data on YPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205544.
The Materials Project. Materials Data on YPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1205544
The Materials Project. 2020. "Materials Data on YPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1205544. https://www.osti.gov/servlets/purl/1205544. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1205544,
title = {Materials Data on YPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {YPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (3.01 Å) Y–S bond lengths. In the second Y3+ site, Y3+ is bonded to eight S2- atoms to form distorted YS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.91 Å) and four longer (2.92 Å) Y–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent YS8 hexagonal bipyramids. 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 Y3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Y3+ and one P5+ atom.},
doi = {10.17188/1205544},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}