U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaTiF5 by Materials Project
Abstract
CaTiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted 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 13–46°. There are a spread of Ca–F bond distances ranging from 2.23–2.54 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 31°. There are a spread of Ti–F bond distances ranging from 1.92–2.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a linearmore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-3419
- 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; CaTiF5; Ca-F-Ti
- OSTI Identifier:
- 1320567
- DOI:
- https://doi.org/10.17188/1320567
Citation Formats
The Materials Project. Materials Data on CaTiF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320567.
The Materials Project. Materials Data on CaTiF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320567
The Materials Project. 2020.
"Materials Data on CaTiF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320567. https://www.osti.gov/servlets/purl/1320567. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1320567,
title = {Materials Data on CaTiF5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted 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 13–46°. There are a spread of Ca–F bond distances ranging from 2.23–2.54 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 31°. There are a spread of Ti–F bond distances ranging from 1.92–2.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Ti3+ atoms.},
doi = {10.17188/1320567},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}