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Title: Materials Data on CsRe3(O3F5)2 by Materials Project

Abstract

CsRe3(O3F5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CsRe3(O3F5)2 ribbon oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.14–3.36 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 39°. There is one shorter (1.70 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.88–2.26 Å. In the second Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. There is one shorter (1.70 Å) and one longer (1.71 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.88–2.11 Å. In the third Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.70 Å) and one longermore » (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ 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 single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Re7+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Re7+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-541867
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; CsRe3(O3F5)2; Cs-F-O-Re
OSTI Identifier:
1266280
DOI:
https://doi.org/10.17188/1266280

Citation Formats

The Materials Project. Materials Data on CsRe3(O3F5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266280.
The Materials Project. Materials Data on CsRe3(O3F5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1266280
The Materials Project. 2020. "Materials Data on CsRe3(O3F5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1266280. https://www.osti.gov/servlets/purl/1266280. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266280,
title = {Materials Data on CsRe3(O3F5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsRe3(O3F5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CsRe3(O3F5)2 ribbon oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.14–3.36 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 39°. There is one shorter (1.70 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.88–2.26 Å. In the second Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. There is one shorter (1.70 Å) and one longer (1.71 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.88–2.11 Å. In the third Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.70 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ 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 single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Re7+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Re7+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom.},
doi = {10.17188/1266280},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}