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Title: Materials Data on Pr2SmS4 by Materials Project

Abstract

SmPr2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.05 Å) Sm–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.07 Å. S2- is bonded to two equivalent Sm2+ and four equivalent Pr3+ atoms to form a mixture of distorted edge, corner, and face-sharing SPr4Sm2 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-37070
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; Pr2SmS4; Pr-S-Sm
OSTI Identifier:
1207304
DOI:
10.17188/1207304

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Pr2SmS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207304.
Persson, Kristin, & Project, Materials. Materials Data on Pr2SmS4 by Materials Project. United States. doi:10.17188/1207304.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Pr2SmS4 by Materials Project". United States. doi:10.17188/1207304. https://www.osti.gov/servlets/purl/1207304. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1207304,
title = {Materials Data on Pr2SmS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SmPr2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.05 Å) Sm–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.07 Å. S2- is bonded to two equivalent Sm2+ and four equivalent Pr3+ atoms to form a mixture of distorted edge, corner, and face-sharing SPr4Sm2 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.},
doi = {10.17188/1207304},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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