U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgNiF5 by Materials Project
Abstract
MgNiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Mg–F bond distances ranging from 1.97–2.48 Å. Ni3+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ni–F bond distances ranging from 1.84–1.99 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Ni3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ni3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ni3+ atoms.
- Publication Date:
- Other Number(s):
- mvc-3764
- 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; F-Mg-Ni; MgNiF5; crystal structure
- OSTI Identifier:
- 1320703
- DOI:
- https://doi.org/10.17188/1320703
Citation Formats
Materials Data on MgNiF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320703.
Materials Data on MgNiF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320703
2020.
"Materials Data on MgNiF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320703. https://www.osti.gov/servlets/purl/1320703. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1320703,
title = {Materials Data on MgNiF5 by Materials Project},
abstractNote = {MgNiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Mg–F bond distances ranging from 1.97–2.48 Å. Ni3+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ni–F bond distances ranging from 1.84–1.99 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Ni3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ni3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ni3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ni3+ atoms.},
doi = {10.17188/1320703},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}