skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca3Al2O6 by Materials Project

Abstract

Ca3Al2O6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one calcium molecule and one Ca4Al3O9 framework. In the Ca4Al3O9 framework, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.30 Å) and six longer (2.78 Å) Ca–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.79 Å) and four longer (2.01 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OCa4Al square pyramids. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Al3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-640266
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; Ca3Al2O6; Al-Ca-O
OSTI Identifier:
1279914
DOI:
10.17188/1279914

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca3Al2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279914.
Persson, Kristin, & Project, Materials. Materials Data on Ca3Al2O6 by Materials Project. United States. doi:10.17188/1279914.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca3Al2O6 by Materials Project". United States. doi:10.17188/1279914. https://www.osti.gov/servlets/purl/1279914. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1279914,
title = {Materials Data on Ca3Al2O6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca3Al2O6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one calcium molecule and one Ca4Al3O9 framework. In the Ca4Al3O9 framework, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.30 Å) and six longer (2.78 Å) Ca–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.79 Å) and four longer (2.01 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OCa4Al square pyramids. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Al3+ atoms.},
doi = {10.17188/1279914},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: