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Title: Materials Data on Cd2H2SO6 by Materials Project

Abstract

Cd2H2SO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with three equivalent SO4 tetrahedra, and edges with three equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cd–O bond distances ranging from 2.23–2.46 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one H1+ atom.

Publication Date:
Other Number(s):
mp-634113
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; Cd2H2SO6; Cd-H-O-S
OSTI Identifier:
1279385
DOI:
10.17188/1279385

Citation Formats

The Materials Project. Materials Data on Cd2H2SO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279385.
The Materials Project. Materials Data on Cd2H2SO6 by Materials Project. United States. doi:10.17188/1279385.
The Materials Project. 2020. "Materials Data on Cd2H2SO6 by Materials Project". United States. doi:10.17188/1279385. https://www.osti.gov/servlets/purl/1279385. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1279385,
title = {Materials Data on Cd2H2SO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd2H2SO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with three equivalent SO4 tetrahedra, and edges with three equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cd–O bond distances ranging from 2.23–2.46 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one H1+ atom.},
doi = {10.17188/1279385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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