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Title: Materials Data on Hg2W2O7 by Materials Project

Abstract

W2Hg2O7 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two W2Hg2O7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 11–31°. There are a spread of W–O bond distances ranging from 1.77–2.26 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. There are a spread of W–O bond distances ranging from 1.77–2.24 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.98 Å) Hg–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W5+ atom. Inmore » the second O2- site, O2- is bonded in a 4-coordinate geometry to two W5+ and two Hg2+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W5+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one W5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two W5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W5+ atoms.« less

Publication Date:
Other Number(s):
mp-774407
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; Hg2W2O7; Hg-O-W
OSTI Identifier:
1302566
DOI:
10.17188/1302566

Citation Formats

The Materials Project. Materials Data on Hg2W2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302566.
The Materials Project. Materials Data on Hg2W2O7 by Materials Project. United States. doi:10.17188/1302566.
The Materials Project. 2020. "Materials Data on Hg2W2O7 by Materials Project". United States. doi:10.17188/1302566. https://www.osti.gov/servlets/purl/1302566. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1302566,
title = {Materials Data on Hg2W2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {W2Hg2O7 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two W2Hg2O7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 11–31°. There are a spread of W–O bond distances ranging from 1.77–2.26 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. There are a spread of W–O bond distances ranging from 1.77–2.24 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.98 Å) Hg–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two W5+ and two Hg2+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W5+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one W5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two W5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W5+ atoms.},
doi = {10.17188/1302566},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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