U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaAl2O4 by Materials Project
Abstract
CaAl2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.93–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Al3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Al3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Al3+ atoms to form amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-12441
- 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; CaAl2O4; Al-Ca-O
- OSTI Identifier:
- 1188795
- DOI:
- https://doi.org/10.17188/1188795
Citation Formats
The Materials Project. Materials Data on CaAl2O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1188795.
The Materials Project. Materials Data on CaAl2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1188795
The Materials Project. 2020.
"Materials Data on CaAl2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1188795. https://www.osti.gov/servlets/purl/1188795. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1188795,
title = {Materials Data on CaAl2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAl2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.93–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Al3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Al3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Al3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Al3+ atoms.},
doi = {10.17188/1188795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}