U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuH20S2(NO7)2 by Materials Project
Abstract
Cu(H5O3)2(NH4)2H2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four hydrogen molecules, four sulfuric acid molecules, and two Cu(H5O3)2 clusters. In each Cu(H5O3)2 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.37 Å. There are five 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-722963
- 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; CuH20S2(NO7)2; Cu-H-N-O-S
- OSTI Identifier:
- 1287536
- DOI:
- https://doi.org/10.17188/1287536
Citation Formats
The Materials Project. Materials Data on CuH20S2(NO7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287536.
The Materials Project. Materials Data on CuH20S2(NO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1287536
The Materials Project. 2020.
"Materials Data on CuH20S2(NO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1287536. https://www.osti.gov/servlets/purl/1287536. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1287536,
title = {Materials Data on CuH20S2(NO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu(H5O3)2(NH4)2H2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four hydrogen molecules, four sulfuric acid molecules, and two Cu(H5O3)2 clusters. In each Cu(H5O3)2 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.37 Å. There are five 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one H1+ atom.},
doi = {10.17188/1287536},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}