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Title: Materials Data on ReHg2O5 by Materials Project

Abstract

ReHg2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the second Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Hg2+ and four O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.22–2.99 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Hg2+ and one O2- atom. The Hg–O bond length is 2.19 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging frommore » 2.08–2.99 Å. In the fourth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.09–2.83 Å. In the fifth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.11–2.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re6+ and one Hg2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom.« less

Publication Date:
Other Number(s):
mp-667291
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; ReHg2O5; Hg-O-Re
OSTI Identifier:
1281488
DOI:
10.17188/1281488

Citation Formats

The Materials Project. Materials Data on ReHg2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281488.
The Materials Project. Materials Data on ReHg2O5 by Materials Project. United States. doi:10.17188/1281488.
The Materials Project. 2020. "Materials Data on ReHg2O5 by Materials Project". United States. doi:10.17188/1281488. https://www.osti.gov/servlets/purl/1281488. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1281488,
title = {Materials Data on ReHg2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {ReHg2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the second Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two HgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one Hg2+ and four O2- atoms. The Hg–Hg bond length is 2.61 Å. There are a spread of Hg–O bond distances ranging from 2.22–2.99 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one Hg2+ and one O2- atom. The Hg–O bond length is 2.19 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–2.99 Å. In the fourth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.09–2.83 Å. In the fifth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.11–2.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and two Hg2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re6+ and one Hg2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one Hg2+ atom.},
doi = {10.17188/1281488},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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