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Title: Materials Data on CaTiF5 by Materials Project

Abstract

CaTiF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent TiF6 octahedra, edges with two equivalent TiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.27–2.46 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ti–F bond distances ranging from 1.91–2.04 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ti3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti3+ atom.

Publication Date:
Other Number(s):
mp-8395
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; CaTiF5; Ca-F-Ti
OSTI Identifier:
1308074
DOI:
https://doi.org/10.17188/1308074

Citation Formats

The Materials Project. Materials Data on CaTiF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308074.
The Materials Project. Materials Data on CaTiF5 by Materials Project. United States. doi:https://doi.org/10.17188/1308074
The Materials Project. 2020. "Materials Data on CaTiF5 by Materials Project". United States. doi:https://doi.org/10.17188/1308074. https://www.osti.gov/servlets/purl/1308074. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1308074,
title = {Materials Data on CaTiF5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTiF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent TiF6 octahedra, edges with two equivalent TiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.27–2.46 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ti–F bond distances ranging from 1.91–2.04 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ti3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti3+ atom.},
doi = {10.17188/1308074},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}