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Title: Materials Data on TiH2N2OF4 by Materials Project

Abstract

(TiOF4)4(N2)3(NH4)2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of six ammonia molecules; two ammonium molecules; and two TiOF4 ribbons oriented in the (0, 1, 0) direction. In each TiOF4 ribbon, Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 30°. Both Ti–O bond lengths are 2.02 Å. All Ti–F bond lengths are 1.86 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-733577
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; TiH2N2OF4; F-H-N-O-Ti
OSTI Identifier:
1287687
DOI:
10.17188/1287687

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TiH2N2OF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287687.
Persson, Kristin, & Project, Materials. Materials Data on TiH2N2OF4 by Materials Project. United States. doi:10.17188/1287687.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TiH2N2OF4 by Materials Project". United States. doi:10.17188/1287687. https://www.osti.gov/servlets/purl/1287687. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1287687,
title = {Materials Data on TiH2N2OF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(TiOF4)4(N2)3(NH4)2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of six ammonia molecules; two ammonium molecules; and two TiOF4 ribbons oriented in the (0, 1, 0) direction. In each TiOF4 ribbon, Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 30°. Both Ti–O bond lengths are 2.02 Å. All Ti–F bond lengths are 1.86 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.},
doi = {10.17188/1287687},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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