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DOE OSTI · 1748765

Materials Data on CuC8S4N4Cl by Materials Project

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Abstract

CuC8N4S4Cl crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.35 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one C+2.50+ and one N3- atom. The C–C bond length is 1.34 Å. The C–N bond length is 1.19 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted bent 150 degrees geometry to one C+2.50+ and one S2- atom. The C–S bond length is 1.58 Å. N3- is bonded in a distorted single-bond geometry to one C+2.50+ and one Cl1- atom. The N–Cl bond length is 2.62 Å. S2- is bonded in a distorted water-like geometry to one Cu1+ and one C+2.50+ atom. Cl1- is bonded in a square co-planar geometry to four equivalent N3- atoms.

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36 MATERIALS SCIENCEC-Cl-Cu-N-Scrystal structureCuC8S4N4Cl

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2020-04-29. Materials Data on CuC8S4N4Cl by Materials Project. https://doi.org/10.17188/1748765

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