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Title: Materials Data on CeTlF5 by Materials Project

Abstract

CeTlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ce–F bond distances ranging from 2.16–2.77 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ce–F bond distances ranging from 2.18–2.46 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.77–3.37 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ce4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ce4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ce4+ and four Tl1+ atoms. In the fourthmore » F1- site, F1- is bonded in a 1-coordinate geometry to one Ce4+ and three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ce4+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Tl1+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ce4+ and one Tl1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Tl1+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Ce4+ and three Tl1+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Ce4+ and one Tl1+ atom.« less

Publication Date:
Other Number(s):
mp-1213886
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; CeTlF5; Ce-F-Tl
OSTI Identifier:
1684487
DOI:
https://doi.org/10.17188/1684487

Citation Formats

The Materials Project. Materials Data on CeTlF5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684487.
The Materials Project. Materials Data on CeTlF5 by Materials Project. United States. doi:https://doi.org/10.17188/1684487
The Materials Project. 2019. "Materials Data on CeTlF5 by Materials Project". United States. doi:https://doi.org/10.17188/1684487. https://www.osti.gov/servlets/purl/1684487. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684487,
title = {Materials Data on CeTlF5 by Materials Project},
author = {The Materials Project},
abstractNote = {CeTlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ce–F bond distances ranging from 2.16–2.77 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ce–F bond distances ranging from 2.18–2.46 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.77–3.37 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ce4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ce4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ce4+ and four Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ce4+ and three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ce4+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Tl1+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ce4+ and one Tl1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Tl1+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Ce4+ and three Tl1+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Ce4+ and one Tl1+ atom.},
doi = {10.17188/1684487},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}