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Title: Materials Data on Re2(HgO2)5 by Materials Project

Abstract

Re2(HgO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Re2(HgO2)5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. In the second Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. There are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.27–2.93 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.16 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.19 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.07 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry tomore » three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.32–2.65 Å. There are ten 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 single-bond geometry to one Re5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of corner and edge-sharing OHg4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom. In the eighth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted corner and edge-sharing OHg4 tetrahedra. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom.« less

Publication Date:
Other Number(s):
mp-667343
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; Re2(HgO2)5; Hg-O-Re
OSTI Identifier:
1281508
DOI:
10.17188/1281508

Citation Formats

The Materials Project. Materials Data on Re2(HgO2)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281508.
The Materials Project. Materials Data on Re2(HgO2)5 by Materials Project. United States. doi:10.17188/1281508.
The Materials Project. 2020. "Materials Data on Re2(HgO2)5 by Materials Project". United States. doi:10.17188/1281508. https://www.osti.gov/servlets/purl/1281508. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281508,
title = {Materials Data on Re2(HgO2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Re2(HgO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Re2(HgO2)5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. In the second Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. There are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.27–2.93 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.16 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.19 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.07 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.32–2.65 Å. There are ten 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 single-bond geometry to one Re5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of corner and edge-sharing OHg4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom. In the eighth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted corner and edge-sharing OHg4 tetrahedra. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom.},
doi = {10.17188/1281508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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