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Title: Materials Data on YPS by Materials Project

Abstract

YPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Y–P bond lengths. There are a spread of Y–S bond distances ranging from 2.77–2.91 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.91 Å) and two longer (3.10 Å) Y–P bond lengths. There are a spread of Y–S bond distances ranging from 2.76–2.85 Å. P1- is bonded in a distorted hexagonal planar geometry to four Y3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the second S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted corner and edge-sharing SY5 trigonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-1191026
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; YPS; P-S-Y
OSTI Identifier:
1666654
DOI:
https://doi.org/10.17188/1666654

Citation Formats

The Materials Project. Materials Data on YPS by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666654.
The Materials Project. Materials Data on YPS by Materials Project. United States. doi:https://doi.org/10.17188/1666654
The Materials Project. 2020. "Materials Data on YPS by Materials Project". United States. doi:https://doi.org/10.17188/1666654. https://www.osti.gov/servlets/purl/1666654. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1666654,
title = {Materials Data on YPS by Materials Project},
author = {The Materials Project},
abstractNote = {YPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Y–P bond lengths. There are a spread of Y–S bond distances ranging from 2.77–2.91 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.91 Å) and two longer (3.10 Å) Y–P bond lengths. There are a spread of Y–S bond distances ranging from 2.76–2.85 Å. P1- is bonded in a distorted hexagonal planar geometry to four Y3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the second S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted corner and edge-sharing SY5 trigonal bipyramids.},
doi = {10.17188/1666654},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}