U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YNiF5 by Materials Project
Abstract
YNiF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Y–F bond distances ranging from 2.09–2.20 Å. Ni2+ is bonded to six F1- atoms to form distorted NiF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (1.88 Å) and four longer (2.44 Å) Ni–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Y3+ and one Ni2+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Ni2+ atoms. The F–Y bond length is 2.19 Å.more »
- Publication Date:
- Other Number(s):
- mvc-3478
- 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-Ni-Y; YNiF5; crystal structure
- OSTI Identifier:
- 1320586
- DOI:
- https://doi.org/10.17188/1320586
Citation Formats
Materials Data on YNiF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320586.
Materials Data on YNiF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320586
2020.
"Materials Data on YNiF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320586. https://www.osti.gov/servlets/purl/1320586. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1320586,
title = {Materials Data on YNiF5 by Materials Project},
abstractNote = {YNiF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Y–F bond distances ranging from 2.09–2.20 Å. Ni2+ is bonded to six F1- atoms to form distorted NiF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (1.88 Å) and four longer (2.44 Å) Ni–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Y3+ and one Ni2+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Ni2+ atoms. The F–Y bond length is 2.19 Å. Both F–Ni bond lengths are 2.44 Å. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Ni2+ atoms. The F–Y bond length is 2.19 Å. Both F–Ni bond lengths are 2.44 Å.},
doi = {10.17188/1320586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}