U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlZnH4O2F5 by Materials Project
Abstract
ZnAlH4O2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zn2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted ZnO2F4 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Zn–O bond lengths are 2.07 Å. All Zn–F bond lengths are 2.12 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There is four shorter (1.84 Å) and two longer (1.88 Å) Al–F bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one Zn2+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
- Publication Date:
- Other Number(s):
- mp-1193110
- 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-F-H-O-Zn; AlZnH4O2F5; crystal structure
- OSTI Identifier:
- 1718501
- DOI:
- https://doi.org/10.17188/1718501
Citation Formats
Materials Data on AlZnH4O2F5 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1718501.
Materials Data on AlZnH4O2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1718501
2019.
"Materials Data on AlZnH4O2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1718501. https://www.osti.gov/servlets/purl/1718501. Pub date:Thu Jan 10 23:00:00 EST 2019
@article{osti_1718501,
title = {Materials Data on AlZnH4O2F5 by Materials Project},
abstractNote = {ZnAlH4O2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zn2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted ZnO2F4 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Zn–O bond lengths are 2.07 Å. All Zn–F bond lengths are 2.12 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There is four shorter (1.84 Å) and two longer (1.88 Å) Al–F bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one Zn2+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1718501},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}