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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HgCN2 by Materials Project

HgCN2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four HgCN2 ribbons oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Hg–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgCN2 by Materials Project

HgCN2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HgCN2 ribbons oriented in the (0, 1, 0) direction. Hg2+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.11 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 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 distorted trigonal planar geometry to two equivalent Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗