skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TiH14(OF)6 by Materials Project

Abstract

TiH6(OF)6(H2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two TiH6(OF)6 ribbons oriented in the (1, 0, 0) direction. In each TiH6(OF)6 ribbon, Ti4+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Ti–O bond length. Both Ti–F bond lengths are 1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.73 Å. The H–F bond length is 0.96 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ and one O2- atom.more » The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one F1- atom. The O–F bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one H1+, and one O2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a water-like geometry to one H1+ and one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-720741
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; TiH14(OF)6; F-H-O-Ti
OSTI Identifier:
1287229
DOI:
10.17188/1287229

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TiH14(OF)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287229.
Persson, Kristin, & Project, Materials. Materials Data on TiH14(OF)6 by Materials Project. United States. doi:10.17188/1287229.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TiH14(OF)6 by Materials Project". United States. doi:10.17188/1287229. https://www.osti.gov/servlets/purl/1287229. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287229,
title = {Materials Data on TiH14(OF)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TiH6(OF)6(H2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two TiH6(OF)6 ribbons oriented in the (1, 0, 0) direction. In each TiH6(OF)6 ribbon, Ti4+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Ti–O bond length. Both Ti–F bond lengths are 1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.73 Å. The H–F bond length is 0.96 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one F1- atom. The O–F bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one H1+, and one O2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a water-like geometry to one H1+ and one O2- atom.},
doi = {10.17188/1287229},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: