skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaHgH16(BrO2)4 by Materials Project

Abstract

Ca(H2O)8HgBr4 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight Ca(H2O)8 clusters and eight HgBr4 clusters. In each Ca(H2O)8 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.58 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ ismore » bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In each HgBr4 cluster, Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.64–2.68 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722766
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; CaHgH16(BrO2)4; Br-Ca-H-Hg-O
OSTI Identifier:
1287507
DOI:
10.17188/1287507

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaHgH16(BrO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287507.
Persson, Kristin, & Project, Materials. Materials Data on CaHgH16(BrO2)4 by Materials Project. United States. doi:10.17188/1287507.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaHgH16(BrO2)4 by Materials Project". United States. doi:10.17188/1287507. https://www.osti.gov/servlets/purl/1287507. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287507,
title = {Materials Data on CaHgH16(BrO2)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca(H2O)8HgBr4 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight Ca(H2O)8 clusters and eight HgBr4 clusters. In each Ca(H2O)8 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.58 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In each HgBr4 cluster, Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.64–2.68 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.},
doi = {10.17188/1287507},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: