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Title: Materials Data on Ba(CeS2)2 by Materials Project

Abstract

Ba(CeS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (3.09 Å) and four longer (3.23 Å) Ba–S bond lengths. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.22 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Ce3+ atoms.

Publication Date:
Other Number(s):
mp-38417
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; Ba(CeS2)2; Ba-Ce-S
OSTI Identifier:
1207521
DOI:
https://doi.org/10.17188/1207521

Citation Formats

The Materials Project. Materials Data on Ba(CeS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207521.
The Materials Project. Materials Data on Ba(CeS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1207521
The Materials Project. 2020. "Materials Data on Ba(CeS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1207521. https://www.osti.gov/servlets/purl/1207521. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1207521,
title = {Materials Data on Ba(CeS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(CeS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (3.09 Å) and four longer (3.23 Å) Ba–S bond lengths. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.22 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Ce3+ atoms.},
doi = {10.17188/1207521},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}