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Title: Materials Data on Zr3TlF15 by Materials Project

Abstract

TlZr3F15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.17 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.16 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.12–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded in an octahedral geometry to sixmore » F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.06 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.17 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.18 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.19 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.18 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. All Tl–F bond lengths are 2.19 Å. In the second Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. All Tl–F bond lengths are 2.19 Å. In the third Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.18 Å) and four longer (2.19 Å) Tl–F bond lengths. In the fourth Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.24–2.32 Å. There are sixty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Tl3+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-third F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the thirty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the forty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the forty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the forty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fiftieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifty-fifth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifty-ninth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Tl3+ atom. In the sixtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Tl3+ atom.« less

Publication Date:
Other Number(s):
mp-530524
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; Zr3TlF15; F-Tl-Zr
OSTI Identifier:
1263238
DOI:
https://doi.org/10.17188/1263238

Citation Formats

The Materials Project. Materials Data on Zr3TlF15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263238.
The Materials Project. Materials Data on Zr3TlF15 by Materials Project. United States. doi:https://doi.org/10.17188/1263238
The Materials Project. 2020. "Materials Data on Zr3TlF15 by Materials Project". United States. doi:https://doi.org/10.17188/1263238. https://www.osti.gov/servlets/purl/1263238. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1263238,
title = {Materials Data on Zr3TlF15 by Materials Project},
author = {The Materials Project},
abstractNote = {TlZr3F15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.17 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.16 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.12–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.06 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.17 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.18 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.19 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.18 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. All Tl–F bond lengths are 2.19 Å. In the second Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. All Tl–F bond lengths are 2.19 Å. In the third Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.18 Å) and four longer (2.19 Å) Tl–F bond lengths. In the fourth Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.24–2.32 Å. There are sixty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Tl3+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-third F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the thirty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the forty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the forty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the forty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fiftieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifty-fifth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifty-ninth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Tl3+ atom. In the sixtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Tl3+ atom.},
doi = {10.17188/1263238},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}