U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(AuF6)2 by Materials Project
Abstract
Ca(AuF6)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(AuF6)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to twelve F1- atoms to form distorted CaF12 cuboctahedra that share corners with four equivalent CaF12 cuboctahedra and faces with four equivalent AuF6 octahedra. There are eight shorter (2.58 Å) and four longer (2.87 Å) Ca–F bond lengths. Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share faces with two equivalent CaF12 cuboctahedra. There are a spread of Au–F bond distances ranging from 1.93–1.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Ca2+ and one Au5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Ca2+ and one Au5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-28153
- 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; Ca(AuF6)2; Au-Ca-F
- OSTI Identifier:
- 1202281
- DOI:
- https://doi.org/10.17188/1202281
Citation Formats
The Materials Project. Materials Data on Ca(AuF6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202281.
The Materials Project. Materials Data on Ca(AuF6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202281
The Materials Project. 2020.
"Materials Data on Ca(AuF6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202281. https://www.osti.gov/servlets/purl/1202281. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1202281,
title = {Materials Data on Ca(AuF6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(AuF6)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(AuF6)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to twelve F1- atoms to form distorted CaF12 cuboctahedra that share corners with four equivalent CaF12 cuboctahedra and faces with four equivalent AuF6 octahedra. There are eight shorter (2.58 Å) and four longer (2.87 Å) Ca–F bond lengths. Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share faces with two equivalent CaF12 cuboctahedra. There are a spread of Au–F bond distances ranging from 1.93–1.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Ca2+ and one Au5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Ca2+ and one Au5+ atom.},
doi = {10.17188/1202281},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}