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Title: Materials Data on CaAl2O12 by Materials Project

Abstract

CaO7Al2O3O2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of two hexaoxane molecules and one CaO7Al2O3 framework. In the CaO7Al2O3 framework, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.85 Å. Al is bonded to four O atoms to form a mixture of distorted corner and edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Al atoms. In the third O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Ca and one Al atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent O atoms. Both O–O bond lengths are 1.61 Å. In themore » sixth O site, O is bonded in a water-like geometry to two O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1215043
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; CaAl2O12; Al-Ca-O
OSTI Identifier:
1680512
DOI:
https://doi.org/10.17188/1680512

Citation Formats

The Materials Project. Materials Data on CaAl2O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680512.
The Materials Project. Materials Data on CaAl2O12 by Materials Project. United States. doi:https://doi.org/10.17188/1680512
The Materials Project. 2020. "Materials Data on CaAl2O12 by Materials Project". United States. doi:https://doi.org/10.17188/1680512. https://www.osti.gov/servlets/purl/1680512. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680512,
title = {Materials Data on CaAl2O12 by Materials Project},
author = {The Materials Project},
abstractNote = {CaO7Al2O3O2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of two hexaoxane molecules and one CaO7Al2O3 framework. In the CaO7Al2O3 framework, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.85 Å. Al is bonded to four O atoms to form a mixture of distorted corner and edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Al atoms. In the third O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.26 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Ca and one Al atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent O atoms. Both O–O bond lengths are 1.61 Å. In the sixth O site, O is bonded in a water-like geometry to two O atoms.},
doi = {10.17188/1680512},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}