U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaAs2F12 by Materials Project
Abstract
Ca(AsF6)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(AsF6)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to twelve F1- atoms to form CaF12 cuboctahedra that share corners with four equivalent CaF12 cuboctahedra and faces with four equivalent AsF6 octahedra. There are eight shorter (2.64 Å) and four longer (2.69 Å) Ca–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share faces with two equivalent CaF12 cuboctahedra. There are a spread of As–F bond distances ranging from 1.72–1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one As5+ atom.
- Publication Date:
- Other Number(s):
- mp-1213993
- 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; As-Ca-F; CaAs2F12; crystal structure
- OSTI Identifier:
- 1732945
- DOI:
- https://doi.org/10.17188/1732945
Citation Formats
Materials Data on CaAs2F12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1732945.
Materials Data on CaAs2F12 by Materials Project. United States. doi:https://doi.org/10.17188/1732945
2020.
"Materials Data on CaAs2F12 by Materials Project". United States. doi:https://doi.org/10.17188/1732945. https://www.osti.gov/servlets/purl/1732945. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732945,
title = {Materials Data on CaAs2F12 by Materials Project},
abstractNote = {Ca(AsF6)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(AsF6)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to twelve F1- atoms to form CaF12 cuboctahedra that share corners with four equivalent CaF12 cuboctahedra and faces with four equivalent AsF6 octahedra. There are eight shorter (2.64 Å) and four longer (2.69 Å) Ca–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share faces with two equivalent CaF12 cuboctahedra. There are a spread of As–F bond distances ranging from 1.72–1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one As5+ atom.},
doi = {10.17188/1732945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}