U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr(NF3)2 by Materials Project
Abstract
ZrF4(NF)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of sixteen monofluoroamine molecules and four ZrF4 ribbons oriented in the (1, 0, 0) direction. In each ZrF4 ribbon, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six F1- atoms to form a mixture of distorted corner and face-sharing ZrF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Zr–F bond distances ranging from 1.92–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to six F1- atoms to form a mixture of distorted corner and face-sharing ZrF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Zr–F bond distances ranging from 1.92–2.24 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth F1- site, F1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the fifth F1- site, F1- ismore »
- Publication Date:
- Other Number(s):
- mp-1178636
- 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-N-Zr; Zr(NF3)2; crystal structure
- OSTI Identifier:
- 1708301
- DOI:
- https://doi.org/10.17188/1708301
Citation Formats
Materials Data on Zr(NF3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1708301.
Materials Data on Zr(NF3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708301
2020.
"Materials Data on Zr(NF3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708301. https://www.osti.gov/servlets/purl/1708301. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1708301,
title = {Materials Data on Zr(NF3)2 by Materials Project},
abstractNote = {ZrF4(NF)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of sixteen monofluoroamine molecules and four ZrF4 ribbons oriented in the (1, 0, 0) direction. In each ZrF4 ribbon, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six F1- atoms to form a mixture of distorted corner and face-sharing ZrF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Zr–F bond distances ranging from 1.92–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to six F1- atoms to form a mixture of distorted corner and face-sharing ZrF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Zr–F bond distances ranging from 1.92–2.24 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth F1- site, F1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the fifth F1- site, F1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in an L-shaped geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.},
doi = {10.17188/1708301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}