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

Title: Materials Data on CsTi8F33 by Materials Project

Abstract

CsTi8F33 crystallizes in the trigonal P31c space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve TiF6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of Cs–F bond distances ranging from 3.20–3.65 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra and corners with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is three shorter (1.78 Å) and three longer (2.09 Å) Ti–F bond length. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share a cornercorner with one CsF12 cuboctahedra and corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ti–F bond distances ranging from 1.76–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share a cornercorner with one CsF12 cuboctahedra and corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There aremore » a spread of Ti–F bond distances ranging from 1.76–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra and corners with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There is three shorter (1.78 Å) and three longer (2.09 Å) Ti–F bond length. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. 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 bent 150 degrees geometry to two Ti4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197107
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; CsTi8F33; Cs-F-Ti
OSTI Identifier:
1718647
DOI:
https://doi.org/10.17188/1718647

Citation Formats

The Materials Project. Materials Data on CsTi8F33 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718647.
The Materials Project. Materials Data on CsTi8F33 by Materials Project. United States. doi:https://doi.org/10.17188/1718647
The Materials Project. 2020. "Materials Data on CsTi8F33 by Materials Project". United States. doi:https://doi.org/10.17188/1718647. https://www.osti.gov/servlets/purl/1718647. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1718647,
title = {Materials Data on CsTi8F33 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTi8F33 crystallizes in the trigonal P31c space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve TiF6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of Cs–F bond distances ranging from 3.20–3.65 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra and corners with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is three shorter (1.78 Å) and three longer (2.09 Å) Ti–F bond length. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share a cornercorner with one CsF12 cuboctahedra and corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ti–F bond distances ranging from 1.76–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share a cornercorner with one CsF12 cuboctahedra and corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–F bond distances ranging from 1.76–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra and corners with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There is three shorter (1.78 Å) and three longer (2.09 Å) Ti–F bond length. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. 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 bent 150 degrees geometry to two Ti4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.},
doi = {10.17188/1718647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}