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Title: Materials Data on CeSiAs3 by Materials Project

Abstract

CeSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Ce–As bond distances ranging from 3.05–3.17 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.36–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.36–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a rectangular see-saw-like geometry to one Ce3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a rectangular see-saw-like geometry to one Ce3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four Ce3+ and one Si4+ atom tomore » form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four Ce3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a 7-coordinate geometry to four Ce3+ and three equivalent As+2.33- atoms. There are a spread of As–As bond distances ranging from 2.74–3.05 Å. In the sixth As+2.33- site, As+2.33- is bonded in a 4-coordinate geometry to four Ce3+ and three equivalent As+2.33- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1204796
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; CeSiAs3; As-Ce-Si
OSTI Identifier:
1685331
DOI:
https://doi.org/10.17188/1685331

Citation Formats

The Materials Project. Materials Data on CeSiAs3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685331.
The Materials Project. Materials Data on CeSiAs3 by Materials Project. United States. doi:https://doi.org/10.17188/1685331
The Materials Project. 2019. "Materials Data on CeSiAs3 by Materials Project". United States. doi:https://doi.org/10.17188/1685331. https://www.osti.gov/servlets/purl/1685331. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685331,
title = {Materials Data on CeSiAs3 by Materials Project},
author = {The Materials Project},
abstractNote = {CeSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Ce–As bond distances ranging from 3.05–3.17 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.36–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.36–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a rectangular see-saw-like geometry to one Ce3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a rectangular see-saw-like geometry to one Ce3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four Ce3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four Ce3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing AsCe4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a 7-coordinate geometry to four Ce3+ and three equivalent As+2.33- atoms. There are a spread of As–As bond distances ranging from 2.74–3.05 Å. In the sixth As+2.33- site, As+2.33- is bonded in a 4-coordinate geometry to four Ce3+ and three equivalent As+2.33- atoms.},
doi = {10.17188/1685331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}