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Title: Materials Data on CuH36S8I2(N3O4)3 by Materials Project

Abstract

Cu(S2O3)4(NH4)9(I)2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of thirty-six ammonium molecules, eight hydriodic acid molecules, and four Cu(S2O3)4 clusters. In each Cu(S2O3)4 cluster, Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Cu1+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

Publication Date:
Other Number(s):
mp-1197502
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; CuH36S8I2(N3O4)3; Cu-H-I-N-O-S
OSTI Identifier:
1707574
DOI:
https://doi.org/10.17188/1707574

Citation Formats

The Materials Project. Materials Data on CuH36S8I2(N3O4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707574.
The Materials Project. Materials Data on CuH36S8I2(N3O4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1707574
The Materials Project. 2020. "Materials Data on CuH36S8I2(N3O4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1707574. https://www.osti.gov/servlets/purl/1707574. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1707574,
title = {Materials Data on CuH36S8I2(N3O4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu(S2O3)4(NH4)9(I)2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of thirty-six ammonium molecules, eight hydriodic acid molecules, and four Cu(S2O3)4 clusters. In each Cu(S2O3)4 cluster, Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Cu1+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1707574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}