skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CdH2(SO4)2 by Materials Project

Abstract

CdH2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CdH2(SO4)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of S–O bond distances ranging from 1.47–1.58 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of S–O bond distances ranging from 1.45–1.58more » Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1290680
Report Number(s):
mp-756998
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CdH2(SO4)2; Cd-H-O-S

Citation Formats

The Materials Project. Materials Data on CdH2(SO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290680.
The Materials Project. Materials Data on CdH2(SO4)2 by Materials Project. United States. https://doi.org/10.17188/1290680
The Materials Project. 2020. "Materials Data on CdH2(SO4)2 by Materials Project". United States. https://doi.org/10.17188/1290680. https://www.osti.gov/servlets/purl/1290680.
@article{osti_1290680,
title = {Materials Data on CdH2(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdH2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CdH2(SO4)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of S–O bond distances ranging from 1.47–1.58 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom.},
doi = {10.17188/1290680},
url = {https://www.osti.gov/biblio/1290680}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}