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Title: Materials Data on KRe6Se5Cl7O3 by Materials Project

Abstract

KRe6Se5O3Cl7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The K–O bond length is 3.14 Å. There are a spread of K–Cl bond distances ranging from 3.22–3.34 Å. There are six inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to three Se2-, one O2-, and one Cl1- atom to form distorted edge-sharing ReSe3ClO square pyramids. There are a spread of Re–Se bond distances ranging from 2.51–2.59 Å. The Re–O bond length is 2.15 Å. The Re–Cl bond length is 2.40 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to two Se2-, two O2-, and one Cl1- atom to form distorted edge-sharing ReSe2ClO2 square pyramids. There are one shorter (2.55 Å) and one longer (2.67 Å) Re–Se bond lengths. There are one shorter (2.15 Å) and one longer (2.21 Å) Re–O bond lengths. The Re–Cl bond length is 2.39 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to three Se2-, one O2-, and one Cl1- atom to form distorted edge-sharing ReSe3ClO square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–O bond lengthmore » is 2.13 Å. The Re–Cl bond length is 2.40 Å. In the fourth Re+3.67+ site, Re+3.67+ is bonded to two Se2-, one O2-, and two Cl1- atoms to form distorted edge-sharing ReSe2Cl2O square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. The Re–O bond length is 2.03 Å. There are one shorter (2.39 Å) and one longer (2.57 Å) Re–Cl bond lengths. In the fifth Re+3.67+ site, Re+3.67+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.56–2.63 Å. There are one shorter (2.39 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the sixth Re+3.67+ site, Re+3.67+ is bonded to two Se2-, one O2-, and two Cl1- atoms to form distorted edge-sharing ReSe2Cl2O square pyramids. There are one shorter (2.49 Å) and one longer (2.51 Å) Re–Se bond lengths. The Re–O bond length is 1.99 Å. There are one shorter (2.38 Å) and one longer (2.62 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Re+3.67+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the seventh Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three Re+3.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223737
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; KRe6Se5Cl7O3; Cl-K-O-Re-Se
OSTI Identifier:
1732492
DOI:
https://doi.org/10.17188/1732492

Citation Formats

The Materials Project. Materials Data on KRe6Se5Cl7O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732492.
The Materials Project. Materials Data on KRe6Se5Cl7O3 by Materials Project. United States. doi:https://doi.org/10.17188/1732492
The Materials Project. 2020. "Materials Data on KRe6Se5Cl7O3 by Materials Project". United States. doi:https://doi.org/10.17188/1732492. https://www.osti.gov/servlets/purl/1732492. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732492,
title = {Materials Data on KRe6Se5Cl7O3 by Materials Project},
author = {The Materials Project},
abstractNote = {KRe6Se5O3Cl7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The K–O bond length is 3.14 Å. There are a spread of K–Cl bond distances ranging from 3.22–3.34 Å. There are six inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to three Se2-, one O2-, and one Cl1- atom to form distorted edge-sharing ReSe3ClO square pyramids. There are a spread of Re–Se bond distances ranging from 2.51–2.59 Å. The Re–O bond length is 2.15 Å. The Re–Cl bond length is 2.40 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to two Se2-, two O2-, and one Cl1- atom to form distorted edge-sharing ReSe2ClO2 square pyramids. There are one shorter (2.55 Å) and one longer (2.67 Å) Re–Se bond lengths. There are one shorter (2.15 Å) and one longer (2.21 Å) Re–O bond lengths. The Re–Cl bond length is 2.39 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to three Se2-, one O2-, and one Cl1- atom to form distorted edge-sharing ReSe3ClO square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.55 Å. The Re–O bond length is 2.13 Å. The Re–Cl bond length is 2.40 Å. In the fourth Re+3.67+ site, Re+3.67+ is bonded to two Se2-, one O2-, and two Cl1- atoms to form distorted edge-sharing ReSe2Cl2O square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. The Re–O bond length is 2.03 Å. There are one shorter (2.39 Å) and one longer (2.57 Å) Re–Cl bond lengths. In the fifth Re+3.67+ site, Re+3.67+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.56–2.63 Å. There are one shorter (2.39 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the sixth Re+3.67+ site, Re+3.67+ is bonded to two Se2-, one O2-, and two Cl1- atoms to form distorted edge-sharing ReSe2Cl2O square pyramids. There are one shorter (2.49 Å) and one longer (2.51 Å) Re–Se bond lengths. The Re–O bond length is 1.99 Å. There are one shorter (2.38 Å) and one longer (2.62 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Re+3.67+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Re+3.67+ atom. In the seventh Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three Re+3.67+ atoms.},
doi = {10.17188/1732492},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}