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Title: Materials Data on Yb4SmS5 by Materials Project

Abstract

Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.82 Å) and one longer (2.86 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one SmS6 octahedra, corners with five YbS6 octahedra, and edges with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.82 Å) and two longer (2.84 Å) Yb–S bond lengths. Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with four equivalent SmS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.85 Å) Sm–S bond lengths. There are four inequivalent S2- sites.more » In the first S2- site, S2- is bonded to five Yb2+ and one Sm2+ atom to form a mixture of edge and corner-sharing SYb5Sm octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Yb2+ and four equivalent Sm2+ atoms to form SYb2Sm4 octahedra that share corners with six SYb2Sm4 octahedra and edges with twelve SYb5Sm octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The S–Yb bond length is 2.82 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1215492
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; Yb4SmS5; S-Sm-Yb
OSTI Identifier:
1745972
DOI:
https://doi.org/10.17188/1745972

Citation Formats

The Materials Project. Materials Data on Yb4SmS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745972.
The Materials Project. Materials Data on Yb4SmS5 by Materials Project. United States. doi:https://doi.org/10.17188/1745972
The Materials Project. 2020. "Materials Data on Yb4SmS5 by Materials Project". United States. doi:https://doi.org/10.17188/1745972. https://www.osti.gov/servlets/purl/1745972. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745972,
title = {Materials Data on Yb4SmS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.82 Å) and one longer (2.86 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one SmS6 octahedra, corners with five YbS6 octahedra, and edges with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.82 Å) and two longer (2.84 Å) Yb–S bond lengths. Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with four equivalent SmS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.85 Å) Sm–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb2+ and one Sm2+ atom to form a mixture of edge and corner-sharing SYb5Sm octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Yb2+ and four equivalent Sm2+ atoms to form SYb2Sm4 octahedra that share corners with six SYb2Sm4 octahedra and edges with twelve SYb5Sm octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The S–Yb bond length is 2.82 Å.},
doi = {10.17188/1745972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}