Materials Data on HgC4Br3N by Materials Project

Abstract

HgBr2C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four mercuric bromide molecules; two C4NBr clusters; and two C4NBr ribbons oriented in the (0, 0, 1) direction. In each C4NBr cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Br1- atom. The C–C bond length is 1.26 Å. The C–Br bond length is 1.79 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.30 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–N bond length is 1.28 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In each C4NBr ribbon, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.25 Å. The C–N bond length is 1.25 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.81 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.24 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 2.60 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a linear geometry to two C1+ atoms.