U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaAl(OF2)2 by Materials Project
Abstract
CaAl(OF2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.29–2.66 Å. Al is bonded to two equivalent O and four F atoms to form distorted edge-sharing AlO2F4 octahedra. There is one shorter (1.98 Å) and one longer (2.00 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.73–1.85 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.46 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one Al atom. In the thirdmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1182082
- 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; CaAl(OF2)2; Al-Ca-F-O
- OSTI Identifier:
- 1740613
- DOI:
- https://doi.org/10.17188/1740613
Citation Formats
The Materials Project. Materials Data on CaAl(OF2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740613.
The Materials Project. Materials Data on CaAl(OF2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740613
The Materials Project. 2020.
"Materials Data on CaAl(OF2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740613. https://www.osti.gov/servlets/purl/1740613. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1740613,
title = {Materials Data on CaAl(OF2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAl(OF2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.29–2.66 Å. Al is bonded to two equivalent O and four F atoms to form distorted edge-sharing AlO2F4 octahedra. There is one shorter (1.98 Å) and one longer (2.00 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.73–1.85 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.46 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ca and one Al atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one Al atom. In the third F site, F is bonded in a 2-coordinate geometry to two equivalent Ca and one Al atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Al atom.},
doi = {10.17188/1740613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon May 04 00:00:00 EDT 2020},
month = {Mon May 04 00:00:00 EDT 2020}
}