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Title: Materials Data on KRe3(SO)4 by Materials Project

Abstract

KRe3(SO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one KRe3(SO)4 ribbon oriented in the (0, 1, -1) direction. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.00 Å. There are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.41 Å. The Re–O bond length is 1.71 Å. In the second Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are one shorter (2.39 Å) and three longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. In the third Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.39 Å) and two longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re5+ atoms. In the secondmore » S2- site, S2- is bonded in a distorted T-shaped geometry to three Re5+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Re5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom.« less

Publication Date:
Other Number(s):
mp-1223731
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; KRe3(SO)4; K-O-Re-S
OSTI Identifier:
1757725
DOI:
https://doi.org/10.17188/1757725

Citation Formats

The Materials Project. Materials Data on KRe3(SO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757725.
The Materials Project. Materials Data on KRe3(SO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1757725
The Materials Project. 2020. "Materials Data on KRe3(SO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1757725. https://www.osti.gov/servlets/purl/1757725. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757725,
title = {Materials Data on KRe3(SO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KRe3(SO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one KRe3(SO)4 ribbon oriented in the (0, 1, -1) direction. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.00 Å. There are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.41 Å. The Re–O bond length is 1.71 Å. In the second Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are one shorter (2.39 Å) and three longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. In the third Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.39 Å) and two longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re5+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Re5+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Re5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom.},
doi = {10.17188/1757725},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}