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Title: Materials Data on KCe5S8 by Materials Project

Abstract

KCe5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (3.02 Å) and four longer (3.17 Å) K–S bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to eight S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with two equivalent KS8 hexagonal bipyramids, corners with six CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with two equivalent KS8 hexagonal bipyramids, and faces with six CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.83–3.14 Å. In the second Ce3+ site, Ce3+ is bonded to eight S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent KS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.03 Å) Ce–S bond lengths. There are two inequivalent S2- sites. In the firstmore » S2- site, S2- is bonded in a 6-coordinate geometry to one K1+ and five Ce3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one K1+ and five Ce3+ atoms.« less

Publication Date:
Other Number(s):
mp-38077
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; KCe5S8; Ce-K-S
OSTI Identifier:
1207463
DOI:
https://doi.org/10.17188/1207463

Citation Formats

The Materials Project. Materials Data on KCe5S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207463.
The Materials Project. Materials Data on KCe5S8 by Materials Project. United States. doi:https://doi.org/10.17188/1207463
The Materials Project. 2020. "Materials Data on KCe5S8 by Materials Project". United States. doi:https://doi.org/10.17188/1207463. https://www.osti.gov/servlets/purl/1207463. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1207463,
title = {Materials Data on KCe5S8 by Materials Project},
author = {The Materials Project},
abstractNote = {KCe5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (3.02 Å) and four longer (3.17 Å) K–S bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to eight S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with two equivalent KS8 hexagonal bipyramids, corners with six CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with two equivalent KS8 hexagonal bipyramids, and faces with six CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.83–3.14 Å. In the second Ce3+ site, Ce3+ is bonded to eight S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent KS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.03 Å) Ce–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one K1+ and five Ce3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one K1+ and five Ce3+ atoms.},
doi = {10.17188/1207463},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}