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Title: Materials Data on ZnCu2H4(SO4)2 by Materials Project

Abstract

Cu2ZnH4(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 2.10–2.17 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.21 Å. There are two 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 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one S2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120more » degrees geometry to one Cu3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1204474
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; ZnCu2H4(SO4)2; Cu-H-O-S-Zn
OSTI Identifier:
1738327
DOI:
https://doi.org/10.17188/1738327

Citation Formats

The Materials Project. Materials Data on ZnCu2H4(SO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738327.
The Materials Project. Materials Data on ZnCu2H4(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1738327
The Materials Project. 2020. "Materials Data on ZnCu2H4(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1738327. https://www.osti.gov/servlets/purl/1738327. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738327,
title = {Materials Data on ZnCu2H4(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2ZnH4(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 2.10–2.17 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.21 Å. There are two 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 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one S2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms.},
doi = {10.17188/1738327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}