Materials Data on ZrH11C4NOF5 by Materials Project
ZrOF5C4NH11 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four ZrOF5 clusters. In each ZrOF5 cluster, Zr4+ is bonded to one O2- and six F1- atoms to form edge-sharing ZrOF6 pentagonal bipyramids. The Zr–O bond length is 2.26 Å. There are a spread of Zr–F bond distances ranging from 2.00–2.20 Å. O2- is bonded in a 1-coordinate geometry to one Zr4+ atom. There are five 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 distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1272556
- Report Number(s):
- mp-709143
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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