U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Co2Hg2H3(SO5)2 by Materials Project
Abstract
(CoHgSO5)4(H2)3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional and consists of four molecular hydrogen molecules and one CoHgSO5 framework. In the CoHgSO5 framework, Co+1.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.90 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Hg–O bond lengths. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CoO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co+1.50+ and two Hg2+ atoms to form a mixture of edge and corner-sharing OCo2Hg2 tetrahedra. In the second O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214084
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Co2Hg2H3(SO5)2; Co-H-Hg-O-S
- OSTI Identifier:
- 1691100
- DOI:
- https://doi.org/10.17188/1691100
Citation Formats
The Materials Project. Materials Data on Co2Hg2H3(SO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1691100.
The Materials Project. Materials Data on Co2Hg2H3(SO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1691100
The Materials Project. 2020.
"Materials Data on Co2Hg2H3(SO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1691100. https://www.osti.gov/servlets/purl/1691100. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1691100,
title = {Materials Data on Co2Hg2H3(SO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(CoHgSO5)4(H2)3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional and consists of four molecular hydrogen molecules and one CoHgSO5 framework. In the CoHgSO5 framework, Co+1.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.99–2.18 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.90 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Hg–O bond lengths. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CoO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co+1.50+ and two Hg2+ atoms to form a mixture of edge and corner-sharing OCo2Hg2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.50+ and one S5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one S5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+1.50+, one Hg2+, and one S5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Co+1.50+ and two Hg2+ atoms to form a mixture of edge and corner-sharing OCo2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+1.50+ and one S5+ atom.},
doi = {10.17188/1691100},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}