U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2CaMgAl2F14 by Materials Project
Abstract
Ba2CaMgAl2F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.21 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.25–2.58 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mg–F bond distances ranging from 1.98–2.08 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to twomore »
- Publication Date:
- Other Number(s):
- mp-540862
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Al-Ba-Ca-F-Mg; Ba2CaMgAl2F14; crystal structure
- OSTI Identifier:
- 1264842
- DOI:
- https://doi.org/10.17188/1264842
Citation Formats
Materials Data on Ba2CaMgAl2F14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264842.
Materials Data on Ba2CaMgAl2F14 by Materials Project. United States. doi:https://doi.org/10.17188/1264842
2020.
"Materials Data on Ba2CaMgAl2F14 by Materials Project". United States. doi:https://doi.org/10.17188/1264842. https://www.osti.gov/servlets/purl/1264842. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1264842,
title = {Materials Data on Ba2CaMgAl2F14 by Materials Project},
abstractNote = {Ba2CaMgAl2F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.21 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.25–2.58 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mg–F bond distances ranging from 1.98–2.08 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Al–F bond distances ranging from 1.80–1.87 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Mg2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Al3+ atom.},
doi = {10.17188/1264842},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}