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Title: Materials Data on CeGaSi by Materials Project

Abstract

CeGaSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ce is bonded to six Ga and six equivalent Si atoms to form a mixture of edge and face-sharing CeGa6Si6 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.21 Å) Ce–Ga bond lengths. There are two shorter (3.18 Å) and four longer (3.21 Å) Ce–Si bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Ga–Si bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (3.18 Å) and four longer (3.21 Å) Ga–Ce bond lengths. There are one shorter (2.40 Å) and two longer (2.42 Å) Ga–Si bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to six equivalent Ce and three Si atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Ga–Si bond lengths. There are two inequivalent Si sites. In the first Simore » site, Si is bonded in a 3-coordinate geometry to six equivalent Ce and three Ga atoms. There are two shorter (3.18 Å) and four longer (3.21 Å) Si–Ce bond lengths. The Si–Ga bond length is 2.40 Å. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Ce and three Ga atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1206504
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; CeGaSi; Ce-Ga-Si
OSTI Identifier:
1714897
DOI:
https://doi.org/10.17188/1714897

Citation Formats

The Materials Project. Materials Data on CeGaSi by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1714897.
The Materials Project. Materials Data on CeGaSi by Materials Project. United States. doi:https://doi.org/10.17188/1714897
The Materials Project. 2019. "Materials Data on CeGaSi by Materials Project". United States. doi:https://doi.org/10.17188/1714897. https://www.osti.gov/servlets/purl/1714897. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1714897,
title = {Materials Data on CeGaSi by Materials Project},
author = {The Materials Project},
abstractNote = {CeGaSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ce is bonded to six Ga and six equivalent Si atoms to form a mixture of edge and face-sharing CeGa6Si6 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.21 Å) Ce–Ga bond lengths. There are two shorter (3.18 Å) and four longer (3.21 Å) Ce–Si bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Si atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Ga–Si bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (3.18 Å) and four longer (3.21 Å) Ga–Ce bond lengths. There are one shorter (2.40 Å) and two longer (2.42 Å) Ga–Si bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to six equivalent Ce and three Si atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Ga–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six equivalent Ce and three Ga atoms. There are two shorter (3.18 Å) and four longer (3.21 Å) Si–Ce bond lengths. The Si–Ga bond length is 2.40 Å. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Ce and three Ga atoms.},
doi = {10.17188/1714897},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}