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Title: Materials Data on PrZr3F15 by Materials Project

Abstract

PrZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.35–2.44 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.36–2.41 Å. There are six 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 2.05–2.46 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 2.04–2.38 Å. In the third Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.08 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 2.03–2.35 Å. In the fifth Zr4+ site, Zr4+ is bondedmore » in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.36 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.08 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. 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 one Pr3+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. 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 distorted single-bond geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ 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 distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fifth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the twenty-sixth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-530217
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PrZr3F15; F-Pr-Zr
OSTI Identifier:
1263215
DOI:
https://doi.org/10.17188/1263215

Citation Formats

The Materials Project. Materials Data on PrZr3F15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263215.
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The Materials Project. Materials Data on PrZr3F15 by Materials Project. United States. doi:https://doi.org/10.17188/1263215
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The Materials Project. 2020. "Materials Data on PrZr3F15 by Materials Project". United States. doi:https://doi.org/10.17188/1263215. https://www.osti.gov/servlets/purl/1263215. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1263215,
title = {Materials Data on PrZr3F15 by Materials Project},
author = {The Materials Project},
abstractNote = {PrZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.35–2.44 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.36–2.41 Å. There are six 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 2.05–2.46 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 2.04–2.38 Å. In the third Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.08 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 2.03–2.35 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 2.05–2.36 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.08 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. 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 one Pr3+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. 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 distorted single-bond geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ 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 distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fifth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the twenty-sixth F1- site, F1- is bonded in a linear geometry to one Pr3+ and one Zr4+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom.},
doi = {10.17188/1263215},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1263215
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