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Title: Materials Data on TiH8N2F5 by Materials Project

Abstract

TiF5(NH4)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight ammonium molecules and two TiF5 ribbons oriented in the (0, 1, 0) direction. In each TiF5 ribbon, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ti–F bond distances ranging from 1.91–2.08 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-24653
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TiH8N2F5; F-H-N-Ti
OSTI Identifier:
1200178
DOI:
https://doi.org/10.17188/1200178

Citation Formats

The Materials Project. Materials Data on TiH8N2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200178.
The Materials Project. Materials Data on TiH8N2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1200178
The Materials Project. 2020. "Materials Data on TiH8N2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1200178. https://www.osti.gov/servlets/purl/1200178. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1200178,
title = {Materials Data on TiH8N2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {TiF5(NH4)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight ammonium molecules and two TiF5 ribbons oriented in the (0, 1, 0) direction. In each TiF5 ribbon, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ti–F bond distances ranging from 1.91–2.08 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms.},
doi = {10.17188/1200178},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}