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Title: Materials Data on SmPS4 by Materials Project

Abstract

SmPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.89 Å) and four longer (3.03 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.94 Å) and four longer (2.97 Å) Sm–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent SmS8 hexagonal bipyramids. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Sm3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Sm3+ and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3897
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; SmPS4; P-S-Sm
OSTI Identifier:
1207590
DOI:
10.17188/1207590

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SmPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207590.
Persson, Kristin, & Project, Materials. Materials Data on SmPS4 by Materials Project. United States. doi:10.17188/1207590.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SmPS4 by Materials Project". United States. doi:10.17188/1207590. https://www.osti.gov/servlets/purl/1207590. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1207590,
title = {Materials Data on SmPS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SmPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.89 Å) and four longer (3.03 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.94 Å) and four longer (2.97 Å) Sm–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent SmS8 hexagonal bipyramids. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Sm3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Sm3+ and one P5+ atom.},
doi = {10.17188/1207590},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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