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Title: Materials Data on Te3I(OF5)3 by Materials Project

Abstract

Te3I(OF5)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Te3I(OF5)3 clusters. there are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.92 Å. In the second Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.97 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bondmore » length is 1.95 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.10 Å. I5+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. The I–F bond length is 2.91 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554957
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; Te3I(OF5)3; F-I-O-Te
OSTI Identifier:
1268278
DOI:
10.17188/1268278

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Te3I(OF5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268278.
Persson, Kristin, & Project, Materials. Materials Data on Te3I(OF5)3 by Materials Project. United States. doi:10.17188/1268278.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Te3I(OF5)3 by Materials Project". United States. doi:10.17188/1268278. https://www.osti.gov/servlets/purl/1268278. Pub date:Thu May 28 00:00:00 EDT 2020
@article{osti_1268278,
title = {Materials Data on Te3I(OF5)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Te3I(OF5)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Te3I(OF5)3 clusters. there are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.92 Å. In the second Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.97 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 1.95 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.10 Å. I5+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. The I–F bond length is 2.91 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom.},
doi = {10.17188/1268278},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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