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Title: Materials Data on TiH8(OF2)3 by Materials Project

Abstract

TiH8(OF2)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two TiH8(OF2)3 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.81–1.95 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.26 Å) H–O bond length. 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 1.00 Å. The H–F bond length is 1.63 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.68 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixthmore » H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.51 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.51 Å. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are six 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 Ti4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Ti4+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1217384
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; TiH8(OF2)3; F-H-O-Ti
OSTI Identifier:
1731327
DOI:
https://doi.org/10.17188/1731327

Citation Formats

The Materials Project. Materials Data on TiH8(OF2)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731327.
The Materials Project. Materials Data on TiH8(OF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1731327
The Materials Project. 2019. "Materials Data on TiH8(OF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1731327. https://www.osti.gov/servlets/purl/1731327. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731327,
title = {Materials Data on TiH8(OF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {TiH8(OF2)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two TiH8(OF2)3 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.81–1.95 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.26 Å) H–O bond length. 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 1.00 Å. The H–F bond length is 1.63 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.68 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.51 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.51 Å. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are six 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 Ti4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Ti4+ and two H1+ atoms.},
doi = {10.17188/1731327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}