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Title: Materials Data on NaCe5S8 by Materials Project

Abstract

NaCe5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded to eight S2- atoms to form distorted NaS8 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 (2.90 Å) and four longer (3.14 Å) Na–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 NaS8 hexagonal bipyramids, corners with six CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with two equivalent NaS8 hexagonal bipyramids, and faces with six CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.84–3.08 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 NaS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.86 Å) and four longer (3.01 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 Na1+ and five Ce3+ atoms. In the second S2- site, S2- is bonded to one Na1+ and five Ce3+ atoms to form a mixture of distorted corner, edge, and face-sharing SNaCe5 octahedra. The corner-sharing octahedra tilt angles range from 21–48°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-37496
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; NaCe5S8; Ce-Na-S
OSTI Identifier:
1207370
DOI:
10.17188/1207370

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaCe5S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207370.
Persson, Kristin, & Project, Materials. Materials Data on NaCe5S8 by Materials Project. United States. doi:10.17188/1207370.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaCe5S8 by Materials Project". United States. doi:10.17188/1207370. https://www.osti.gov/servlets/purl/1207370. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1207370,
title = {Materials Data on NaCe5S8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaCe5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded to eight S2- atoms to form distorted NaS8 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 (2.90 Å) and four longer (3.14 Å) Na–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 NaS8 hexagonal bipyramids, corners with six CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with two equivalent NaS8 hexagonal bipyramids, and faces with six CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.84–3.08 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 NaS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.86 Å) and four longer (3.01 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 Na1+ and five Ce3+ atoms. In the second S2- site, S2- is bonded to one Na1+ and five Ce3+ atoms to form a mixture of distorted corner, edge, and face-sharing SNaCe5 octahedra. The corner-sharing octahedra tilt angles range from 21–48°.},
doi = {10.17188/1207370},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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