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DOE OSTI · 1711718

Materials Data on PtC4I4N by Materials Project

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Abstract

Pt2C4NI8C4N crystallizes in the orthorhombic Ima2 space group. The structure is one-dimensional and consists of four C4N clusters and two Pt2C4NI8 ribbons oriented in the (0, 0, 1) direction. In each C4N cluster, there are two inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.38 Å. In the second C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.71 Å. N3- is bonded in a 2-coordinate geometry to four C+2.25+ atoms. In each Pt2C4NI8 ribbon, there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to six I1- atoms. There are a spread of Pt–I bond distances ranging from 2.66–2.72 Å. In the second Pt2- site, Pt2- is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Pt–I bond distances ranging from 2.57–2.63 Å. There are two inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a distorted bent 120 degrees geometry to one C+2.25+ and one I1- atom. The C–C bond length is 1.31 Å. The C–I bond length is 2.92 Å. In the second C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one C+2.25+ and one N3- atom. The C–N bond length is 1.24 Å. N3- is bonded in a linear geometry to two equivalent C+2.25+ atoms. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Pt2- atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two Pt2- atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Pt2- atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pt2- atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pt2- atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Pt2- atom. In the seventh I1- site, I1- is bonded in a 1-coordinate geometry to one Pt2- and two equivalent C+2.25+ atoms.

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36 MATERIALS SCIENCEC-I-N-Ptcrystal structurePtC4I4N

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2020-04-29. Materials Data on PtC4I4N by Materials Project. https://doi.org/10.17188/1711718

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