U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2AlF7 by Materials Project
Abstract
Ca2AlF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.44 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent AlF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–F bond distances ranging from 2.26–2.41 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent CaF7 pentagonal bipyramids and an edgeedge with one CaF7 pentagonal bipyramid. There are a spread of Al–F bond distances ranging from 1.80–1.84 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the third F1- site, F1- is bonded inmore »
- Publication Date:
- Other Number(s):
- mp-29221
- 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-Ca-F; Ca2AlF7; crystal structure
- OSTI Identifier:
- 1203593
- DOI:
- https://doi.org/10.17188/1203593
Citation Formats
Materials Data on Ca2AlF7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203593.
Materials Data on Ca2AlF7 by Materials Project. United States. doi:https://doi.org/10.17188/1203593
2020.
"Materials Data on Ca2AlF7 by Materials Project". United States. doi:https://doi.org/10.17188/1203593. https://www.osti.gov/servlets/purl/1203593. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1203593,
title = {Materials Data on Ca2AlF7 by Materials Project},
abstractNote = {Ca2AlF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.44 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent AlF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one AlF6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–F bond distances ranging from 2.26–2.41 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent CaF7 pentagonal bipyramids and an edgeedge with one CaF7 pentagonal bipyramid. There are a spread of Al–F bond distances ranging from 1.80–1.84 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom.},
doi = {10.17188/1203593},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}