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Title: Materials Data on Ce4Al2O9 by Materials Project

Abstract

Ce4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share corners with three AlO4 tetrahedra, edges with two equivalent CeO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.32–2.61 Å. In the second Ce3+ site, Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.33–2.49 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–3.00 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.82 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CeO7 hexagonal pyramid, corners with threemore » equivalent CeO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one CeO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CeO7 hexagonal pyramids, corners with two equivalent CeO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one CeO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 38–50°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ce3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ce3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-1096905
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; Ce4Al2O9; Al-Ce-O
OSTI Identifier:
1726951
DOI:
https://doi.org/10.17188/1726951

Citation Formats

The Materials Project. Materials Data on Ce4Al2O9 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1726951.
The Materials Project. Materials Data on Ce4Al2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1726951
The Materials Project. 2018. "Materials Data on Ce4Al2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1726951. https://www.osti.gov/servlets/purl/1726951. Pub date:Sat May 12 00:00:00 EDT 2018
@article{osti_1726951,
title = {Materials Data on Ce4Al2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share corners with three AlO4 tetrahedra, edges with two equivalent CeO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.32–2.61 Å. In the second Ce3+ site, Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.33–2.49 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–3.00 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.82 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CeO7 hexagonal pyramid, corners with three equivalent CeO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one CeO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CeO7 hexagonal pyramids, corners with two equivalent CeO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one CeO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 38–50°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ce3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ce3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Al3+ atom.},
doi = {10.17188/1726951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {5}
}