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Title: Materials Data on Hg4As2O7 by Materials Project

Abstract

Hg4As2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.17 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Hg2+ and four O2- atoms. The Hg–Hg bond length is 2.60 Å. There are a spread of Hg–O bond distances ranging from 2.31–2.98 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.84 Å. In the second As3+ site, As3+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one As3+ atom. In the third O2- site, O2- is bonded in a distortedmore » single-bond geometry to one Hg2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms.« less

Publication Date:
Other Number(s):
mp-30929
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; Hg4As2O7; As-Hg-O
OSTI Identifier:
1205270
DOI:
10.17188/1205270

Citation Formats

The Materials Project. Materials Data on Hg4As2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205270.
The Materials Project. Materials Data on Hg4As2O7 by Materials Project. United States. doi:10.17188/1205270.
The Materials Project. 2020. "Materials Data on Hg4As2O7 by Materials Project". United States. doi:10.17188/1205270. https://www.osti.gov/servlets/purl/1205270. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1205270,
title = {Materials Data on Hg4As2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg4As2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.17 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Hg2+ and four O2- atoms. The Hg–Hg bond length is 2.60 Å. There are a spread of Hg–O bond distances ranging from 2.31–2.98 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.84 Å. In the second As3+ site, As3+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms.},
doi = {10.17188/1205270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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