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Title: Materials Data on CaZrTlF7 by Materials Project

Abstract

CaZrTlF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent ZrF7 pentagonal bipyramids and edges with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.28–2.38 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent CaF7 pentagonal bipyramids and edges with two equivalent CaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.14 Å. Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 3.03–3.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+, one Zr4+, and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+, one Zr4+, and one Tl1+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometrymore » to one Ca2+, one Zr4+, and two equivalent Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-1213957
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; CaZrTlF7; Ca-F-Tl-Zr
OSTI Identifier:
1678975
DOI:
https://doi.org/10.17188/1678975

Citation Formats

The Materials Project. Materials Data on CaZrTlF7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1678975.
The Materials Project. Materials Data on CaZrTlF7 by Materials Project. United States. doi:https://doi.org/10.17188/1678975
The Materials Project. 2019. "Materials Data on CaZrTlF7 by Materials Project". United States. doi:https://doi.org/10.17188/1678975. https://www.osti.gov/servlets/purl/1678975. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1678975,
title = {Materials Data on CaZrTlF7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZrTlF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent ZrF7 pentagonal bipyramids and edges with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.28–2.38 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent CaF7 pentagonal bipyramids and edges with two equivalent CaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.14 Å. Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 3.03–3.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+, one Zr4+, and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+, one Zr4+, and one Tl1+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Zr4+, and two equivalent Tl1+ atoms.},
doi = {10.17188/1678975},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}