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Title: Materials Data on Ce2AlSi2O9 by Materials Project

Abstract

Ce2AlSi2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.79 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.72 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Si–O bondmore » distances ranging from 1.64–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ce+3.50+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce+3.50+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce+3.50+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce+3.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ce+3.50+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ce+3.50+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.50+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ce+3.50+, one Al3+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202030
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; Ce2AlSi2O9; Al-Ce-O-Si
OSTI Identifier:
1740691
DOI:
https://doi.org/10.17188/1740691

Citation Formats

The Materials Project. Materials Data on Ce2AlSi2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740691.
The Materials Project. Materials Data on Ce2AlSi2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1740691
The Materials Project. 2020. "Materials Data on Ce2AlSi2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1740691. https://www.osti.gov/servlets/purl/1740691. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740691,
title = {Materials Data on Ce2AlSi2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2AlSi2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.79 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.72 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ce+3.50+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce+3.50+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce+3.50+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce+3.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ce+3.50+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ce+3.50+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.50+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ce+3.50+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1740691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}