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Title: Materials Data on Yb2S3 by Materials Project

Abstract

Yb2S3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–3.02 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.69–3.09 Å. In the third Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one YbS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with three equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 89°. There are a spread of Yb–S bond distances ranging from 2.69–3.08 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom. The S–S bond length is 2.10 Å. Inmore » the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Yb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Yb3+ atoms. In the fifth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Yb3+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-1194076
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; Yb2S3; S-Yb
OSTI Identifier:
1746855
DOI:
https://doi.org/10.17188/1746855

Citation Formats

The Materials Project. Materials Data on Yb2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746855.
The Materials Project. Materials Data on Yb2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1746855
The Materials Project. 2020. "Materials Data on Yb2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1746855. https://www.osti.gov/servlets/purl/1746855. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1746855,
title = {Materials Data on Yb2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb2S3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–3.02 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.69–3.09 Å. In the third Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one YbS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with three equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 89°. There are a spread of Yb–S bond distances ranging from 2.69–3.08 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Yb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Yb3+ atoms. In the fifth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Yb3+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom.},
doi = {10.17188/1746855},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}