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Title: Materials Data on Ce10Si8O3 by Materials Project

Abstract

Ce10Si8O3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted bent 150 degrees geometry to six Si3- and two equivalent O2- atoms. There are four shorter (3.15 Å) and two longer (3.16 Å) Ce–Si bond lengths. Both Ce–O bond lengths are 2.74 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted linear geometry to four Si3- and two equivalent O2- atoms. There are two shorter (2.95 Å) and two longer (3.06 Å) Ce–Si bond lengths. Both Ce–O bond lengths are 2.25 Å. In the third Ce3+ site, Ce3+ is bonded to twelve equivalent Si3- atoms to form face-sharing CeSi12 cuboctahedra. All Ce–Si bond lengths are 3.26 Å. There are two inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometry to nine Ce3+ atoms. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to seven Ce3+ and two equivalent Si3- atoms. Both Si–Si bond lengths are 2.36 Å. O2- is bonded to six Ce3+ atoms to form corner-sharing OCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.

Authors:
Publication Date:
Other Number(s):
mp-555617
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; Ce10Si8O3; Ce-O-Si
OSTI Identifier:
1268909
DOI:
https://doi.org/10.17188/1268909

Citation Formats

The Materials Project. Materials Data on Ce10Si8O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268909.
The Materials Project. Materials Data on Ce10Si8O3 by Materials Project. United States. doi:https://doi.org/10.17188/1268909
The Materials Project. 2020. "Materials Data on Ce10Si8O3 by Materials Project". United States. doi:https://doi.org/10.17188/1268909. https://www.osti.gov/servlets/purl/1268909. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1268909,
title = {Materials Data on Ce10Si8O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce10Si8O3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted bent 150 degrees geometry to six Si3- and two equivalent O2- atoms. There are four shorter (3.15 Å) and two longer (3.16 Å) Ce–Si bond lengths. Both Ce–O bond lengths are 2.74 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted linear geometry to four Si3- and two equivalent O2- atoms. There are two shorter (2.95 Å) and two longer (3.06 Å) Ce–Si bond lengths. Both Ce–O bond lengths are 2.25 Å. In the third Ce3+ site, Ce3+ is bonded to twelve equivalent Si3- atoms to form face-sharing CeSi12 cuboctahedra. All Ce–Si bond lengths are 3.26 Å. There are two inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometry to nine Ce3+ atoms. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to seven Ce3+ and two equivalent Si3- atoms. Both Si–Si bond lengths are 2.36 Å. O2- is bonded to six Ce3+ atoms to form corner-sharing OCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.},
doi = {10.17188/1268909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}