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

Title: Materials Data on TiOF2 by Materials Project

Abstract

TiOF2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one TiOF2 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two O2- and two F1- atoms to form distorted corner-sharing TiO2F2 tetrahedra. There is one shorter (1.82 Å) and one longer (1.83 Å) Ti–O bond length. There is one shorter (1.79 Å) and one longer (1.80 Å) Ti–F bond length. In the second Ti4+ site, Ti4+ is bonded to two O2- and two F1- atoms to form corner-sharing TiO2F2 tetrahedra. There is one shorter (1.80 Å) and one longer (1.81 Å) Ti–O bond length. There is one shorter (1.78 Å) and one longer (1.82 Å) Ti–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the second F1- site, F1- ismore » bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-753858
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; TiOF2; F-O-Ti
OSTI Identifier:
1289166
DOI:
https://doi.org/10.17188/1289166

Citation Formats

The Materials Project. Materials Data on TiOF2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289166.
The Materials Project. Materials Data on TiOF2 by Materials Project. United States. doi:https://doi.org/10.17188/1289166
The Materials Project. 2020. "Materials Data on TiOF2 by Materials Project". United States. doi:https://doi.org/10.17188/1289166. https://www.osti.gov/servlets/purl/1289166. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1289166,
title = {Materials Data on TiOF2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiOF2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one TiOF2 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two O2- and two F1- atoms to form distorted corner-sharing TiO2F2 tetrahedra. There is one shorter (1.82 Å) and one longer (1.83 Å) Ti–O bond length. There is one shorter (1.79 Å) and one longer (1.80 Å) Ti–F bond length. In the second Ti4+ site, Ti4+ is bonded to two O2- and two F1- atoms to form corner-sharing TiO2F2 tetrahedra. There is one shorter (1.80 Å) and one longer (1.81 Å) Ti–O bond length. There is one shorter (1.78 Å) and one longer (1.82 Å) Ti–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ 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 single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.},
doi = {10.17188/1289166},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}