U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgCuF5 by Materials Project
Abstract
MgCuF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.65–2.48 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.63–2.50 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.69–2.44 Å. In the second Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.81–2.40 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mg2+ and two Cu3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and two Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and one Cu3+ atom.more »
- Publication Date:
- Other Number(s):
- mvc-14156
- 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; Cu-F-Mg; MgCuF5; crystal structure
- OSTI Identifier:
- 1319054
- DOI:
- https://doi.org/10.17188/1319054
Citation Formats
Materials Data on MgCuF5 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1319054.
Materials Data on MgCuF5 by Materials Project. United States. doi:https://doi.org/10.17188/1319054
2014.
"Materials Data on MgCuF5 by Materials Project". United States. doi:https://doi.org/10.17188/1319054. https://www.osti.gov/servlets/purl/1319054. Pub date:Tue Sep 30 00:00:00 EDT 2014
@article{osti_1319054,
title = {Materials Data on MgCuF5 by Materials Project},
abstractNote = {MgCuF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.65–2.48 Å. In the second Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.63–2.50 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.69–2.44 Å. In the second Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.81–2.40 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mg2+ and two Cu3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and two Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Mg2+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Mg2+ and one Cu3+ atom.},
doi = {10.17188/1319054},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}