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Title: Materials Data on CaTiF4 by Materials Project

Abstract

CaTiF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Ca–F bond lengths. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. All Ti–F bond lengths are 2.06 Å. In the second Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ti–F bond distances ranging from 2.05–2.07 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+more » atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom.« less

Publication Date:
Other Number(s):
mvc-14286
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; CaTiF4; Ca-F-Ti
OSTI Identifier:
1319099
DOI:
https://doi.org/10.17188/1319099

Citation Formats

The Materials Project. Materials Data on CaTiF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319099.
The Materials Project. Materials Data on CaTiF4 by Materials Project. United States. doi:https://doi.org/10.17188/1319099
The Materials Project. 2020. "Materials Data on CaTiF4 by Materials Project". United States. doi:https://doi.org/10.17188/1319099. https://www.osti.gov/servlets/purl/1319099. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1319099,
title = {Materials Data on CaTiF4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTiF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Ca–F bond lengths. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. All Ti–F bond lengths are 2.06 Å. In the second Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ti–F bond distances ranging from 2.05–2.07 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ti2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ti2+ atom.},
doi = {10.17188/1319099},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}