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Title: Materials Data on Re3S4O8F by Materials Project

Abstract

(Re3S4O7F)2O2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two Re3S4O7F ribbons oriented in the (1, 0, 2) direction. In each Re3S4O7F ribbon, there are three inequivalent Re+5.67+ sites. In the first Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one F1- atom. There are a spread of Re–S bond distances ranging from 2.36–2.43 Å. The Re–F bond length is 1.97 Å. In the second Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.35–2.51 Å. The Re–O bond length is 1.72 Å. In the third Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.40–2.45 Å. The Re–O bond length is 1.73 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the second S site, S is bonded in a 4-coordinate geometry to three Re+5.67+ atoms. In the third S site,more » S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the fourth S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.12 Å) O–O bond length. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ and one O2- atom. The O–O bond length is 2.96 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.23 Å) and one longer (3.09 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.11 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four O2- atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. F1- is bonded in a single-bond geometry to one Re+5.67+ atom.« less

Publication Date:
Other Number(s):
mp-1220058
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; Re3S4O8F; F-O-Re-S
OSTI Identifier:
1751431
DOI:
https://doi.org/10.17188/1751431

Citation Formats

The Materials Project. Materials Data on Re3S4O8F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751431.
The Materials Project. Materials Data on Re3S4O8F by Materials Project. United States. doi:https://doi.org/10.17188/1751431
The Materials Project. 2020. "Materials Data on Re3S4O8F by Materials Project". United States. doi:https://doi.org/10.17188/1751431. https://www.osti.gov/servlets/purl/1751431. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751431,
title = {Materials Data on Re3S4O8F by Materials Project},
author = {The Materials Project},
abstractNote = {(Re3S4O7F)2O2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two Re3S4O7F ribbons oriented in the (1, 0, 2) direction. In each Re3S4O7F ribbon, there are three inequivalent Re+5.67+ sites. In the first Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one F1- atom. There are a spread of Re–S bond distances ranging from 2.36–2.43 Å. The Re–F bond length is 1.97 Å. In the second Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.35–2.51 Å. The Re–O bond length is 1.72 Å. In the third Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.40–2.45 Å. The Re–O bond length is 1.73 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the second S site, S is bonded in a 4-coordinate geometry to three Re+5.67+ atoms. In the third S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the fourth S site, S is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.12 Å) O–O bond length. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ and one O2- atom. The O–O bond length is 2.96 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.23 Å) and one longer (3.09 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (2.11 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four O2- atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. F1- is bonded in a single-bond geometry to one Re+5.67+ atom.},
doi = {10.17188/1751431},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}