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Title: Materials Data on Cd3S3O20 by Materials Project

Abstract

(CdSO4)3(O2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen hydrogen peroxide molecules and one CdSO4 framework. In the CdSO4 framework, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.17 Å) and two longer (2.23 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom.more » In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom.« less

Publication Date:
Other Number(s):
mp-1198328
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; Cd3S3O20; Cd-O-S
OSTI Identifier:
1723196
DOI:
https://doi.org/10.17188/1723196

Citation Formats

The Materials Project. Materials Data on Cd3S3O20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1723196.
The Materials Project. Materials Data on Cd3S3O20 by Materials Project. United States. doi:https://doi.org/10.17188/1723196
The Materials Project. 2020. "Materials Data on Cd3S3O20 by Materials Project". United States. doi:https://doi.org/10.17188/1723196. https://www.osti.gov/servlets/purl/1723196. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1723196,
title = {Materials Data on Cd3S3O20 by Materials Project},
author = {The Materials Project},
abstractNote = {(CdSO4)3(O2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen hydrogen peroxide molecules and one CdSO4 framework. In the CdSO4 framework, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.17 Å) and two longer (2.23 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom.},
doi = {10.17188/1723196},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}