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Title: Materials Data on TiCuNO4F7 by Materials Project

Abstract

(TiCu(O2F3)2)2N2F2 crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two ammonia molecules, two hydrofluoric acid molecules, and two TiCu(O2F3)2 clusters. In each TiCu(O2F3)2 cluster, Ti is bonded to six F atoms to form TiF6 octahedra that share a cornercorner with one CuO4F square pyramid. There are a spread of Ti–F bond distances ranging from 1.85–1.91 Å. Cu is bonded to four equivalent O and one F atom to form distorted CuO4F square pyramids that share a cornercorner with one TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.81 Å. The Cu–F bond length is 2.31 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Ti and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Ti atom. In the third F site, F is bonded in a single-bond geometry to one Ti atom.

Publication Date:
Other Number(s):
mp-1193717
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TiCuNO4F7; Cu-F-N-O-Ti
OSTI Identifier:
1727224
DOI:
https://doi.org/10.17188/1727224

Citation Formats

The Materials Project. Materials Data on TiCuNO4F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727224.
The Materials Project. Materials Data on TiCuNO4F7 by Materials Project. United States. doi:https://doi.org/10.17188/1727224
The Materials Project. 2020. "Materials Data on TiCuNO4F7 by Materials Project". United States. doi:https://doi.org/10.17188/1727224. https://www.osti.gov/servlets/purl/1727224. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1727224,
title = {Materials Data on TiCuNO4F7 by Materials Project},
author = {The Materials Project},
abstractNote = {(TiCu(O2F3)2)2N2F2 crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two ammonia molecules, two hydrofluoric acid molecules, and two TiCu(O2F3)2 clusters. In each TiCu(O2F3)2 cluster, Ti is bonded to six F atoms to form TiF6 octahedra that share a cornercorner with one CuO4F square pyramid. There are a spread of Ti–F bond distances ranging from 1.85–1.91 Å. Cu is bonded to four equivalent O and one F atom to form distorted CuO4F square pyramids that share a cornercorner with one TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.81 Å. The Cu–F bond length is 2.31 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Ti and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Ti atom. In the third F site, F is bonded in a single-bond geometry to one Ti atom.},
doi = {10.17188/1727224},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}