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Title: Materials Data on Re6Se8O7F6 by Materials Project

Abstract

(Re3Se4OF3)4(O2)5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four trioxidane molecules; and two Re3Se4OF3 sheets oriented in the (1, 0, 0) direction. In each Re3Se4OF3 sheet, there are three inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.46–2.55 Å. The Re–F bond length is 1.94 Å. In the second Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.58–2.67 Å. The Re–F bond length is 1.94 Å. In the third Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.48–2.60 Å. The Re–F bond length is 1.94 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re6+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Re6+ and one F1-more » atom. The Se–F bond length is 3.24 Å. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one O2- atom. The Se–O bond length is 1.68 Å. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Re6+ and one O2- atom. The Se–O bond length is 3.14 Å. O2- is bonded in a single-bond geometry to two Se2- atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re6+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212165
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; Re6Se8O7F6; F-O-Re-Se
OSTI Identifier:
1685173
DOI:
https://doi.org/10.17188/1685173

Citation Formats

The Materials Project. Materials Data on Re6Se8O7F6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685173.
The Materials Project. Materials Data on Re6Se8O7F6 by Materials Project. United States. doi:https://doi.org/10.17188/1685173
The Materials Project. 2020. "Materials Data on Re6Se8O7F6 by Materials Project". United States. doi:https://doi.org/10.17188/1685173. https://www.osti.gov/servlets/purl/1685173. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685173,
title = {Materials Data on Re6Se8O7F6 by Materials Project},
author = {The Materials Project},
abstractNote = {(Re3Se4OF3)4(O2)5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four trioxidane molecules; and two Re3Se4OF3 sheets oriented in the (1, 0, 0) direction. In each Re3Se4OF3 sheet, there are three inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.46–2.55 Å. The Re–F bond length is 1.94 Å. In the second Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.58–2.67 Å. The Re–F bond length is 1.94 Å. In the third Re6+ site, Re6+ is bonded in a distorted single-bond geometry to three Se2- and one F1- atom. There are a spread of Re–Se bond distances ranging from 2.48–2.60 Å. The Re–F bond length is 1.94 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re6+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Re6+ and one F1- atom. The Se–F bond length is 3.24 Å. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one O2- atom. The Se–O bond length is 1.68 Å. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Re6+ and one O2- atom. The Se–O bond length is 3.14 Å. O2- is bonded in a single-bond geometry to two Se2- atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re6+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.},
doi = {10.17188/1685173},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}