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Title: Materials Data on ReTe5O6F25 by Materials Project

Abstract

ReTe5O6F25 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReTe5O6F25 clusters. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with five TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Re–O bond distances ranging from 1.72–2.01 Å. There are five inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 36°. The Te–O bond length is 1.90 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.93 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. Themore » corner-sharing octahedral tilt angles are 33°. The Te–O bond length is 1.94 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. In the fourth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. The Te–O bond length is 1.93 Å. There is two shorter (1.86 Å) and three longer (1.87 Å) Te–F bond length. In the fifth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.93 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Te6+ atom. There are twenty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.« less

Publication Date:
Other Number(s):
mp-649177
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; ReTe5O6F25; F-O-Re-Te
OSTI Identifier:
1280858
DOI:
10.17188/1280858

Citation Formats

The Materials Project. Materials Data on ReTe5O6F25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280858.
The Materials Project. Materials Data on ReTe5O6F25 by Materials Project. United States. doi:10.17188/1280858.
The Materials Project. 2020. "Materials Data on ReTe5O6F25 by Materials Project". United States. doi:10.17188/1280858. https://www.osti.gov/servlets/purl/1280858. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280858,
title = {Materials Data on ReTe5O6F25 by Materials Project},
author = {The Materials Project},
abstractNote = {ReTe5O6F25 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReTe5O6F25 clusters. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with five TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Re–O bond distances ranging from 1.72–2.01 Å. There are five inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 36°. The Te–O bond length is 1.90 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.93 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. The Te–O bond length is 1.94 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. In the fourth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. The Te–O bond length is 1.93 Å. There is two shorter (1.86 Å) and three longer (1.87 Å) Te–F bond length. In the fifth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.93 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Te6+ atom. There are twenty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.},
doi = {10.17188/1280858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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