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Title: Materials Data on CaTi2F10 by Materials Project

Abstract

CaTi2F10 crystallizes in the monoclinic C2 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 and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Ca–F bond distances ranging from 2.26–2.58 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ti–F bond distances ranging from 1.79–2.03 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ca2+ and 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 2-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the fifth F1- site, F1-more » is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ti4+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1318325
Report Number(s):
mvc-11781
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CaTi2F10; Ca-F-Ti

Citation Formats

The Materials Project. Materials Data on CaTi2F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318325.
The Materials Project. Materials Data on CaTi2F10 by Materials Project. United States. https://doi.org/10.17188/1318325
The Materials Project. 2020. "Materials Data on CaTi2F10 by Materials Project". United States. https://doi.org/10.17188/1318325. https://www.osti.gov/servlets/purl/1318325.
@article{osti_1318325,
title = {Materials Data on CaTi2F10 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTi2F10 crystallizes in the monoclinic C2 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 and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Ca–F bond distances ranging from 2.26–2.58 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ti–F bond distances ranging from 1.79–2.03 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ca2+ and 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 2-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ti4+ atom.},
doi = {10.17188/1318325},
url = {https://www.osti.gov/biblio/1318325}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}