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DOE OSTI2020

Materials Data on CsC2N3 by Materials Project

CsC2N3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent N3- atoms to form edge-sharing CsN6 octahedra. There are a spread of Cs–N bond distances ranging from 3.22–3.31 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs2CN2 by Materials Project

Cs2CN2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three Cs2CN2 ribbons oriented in the (-1, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) Cs–N bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (3.09 Å) and one longer (3.13 Å) Cs–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two Cs1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two Cs1+ and one C4+ atom.

36 MATERIALS SCIENCE↗