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Title: Materials Data on BaHg2(ClO)2 by Materials Project

Abstract

BaHg2(OCl)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.77 Å. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. There are two shorter (3.10 Å) and two longer (3.17 Å) Hg–Cl bond lengths. O2- is bonded to two equivalent Ba2+ and two equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Hg2 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and four equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms.

Publication Date:
Other Number(s):
mp-555736
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; BaHg2(ClO)2; Ba-Cl-Hg-O
OSTI Identifier:
1268959
DOI:
10.17188/1268959

Citation Formats

The Materials Project. Materials Data on BaHg2(ClO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268959.
The Materials Project. Materials Data on BaHg2(ClO)2 by Materials Project. United States. doi:10.17188/1268959.
The Materials Project. 2020. "Materials Data on BaHg2(ClO)2 by Materials Project". United States. doi:10.17188/1268959. https://www.osti.gov/servlets/purl/1268959. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1268959,
title = {Materials Data on BaHg2(ClO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaHg2(OCl)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.77 Å. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. There are two shorter (3.10 Å) and two longer (3.17 Å) Hg–Cl bond lengths. O2- is bonded to two equivalent Ba2+ and two equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Hg2 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and four equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms.},
doi = {10.17188/1268959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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