Materials Data on HgC4Br3N by Materials Project
Hg2C4NBr5C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two C4NBr clusters and two Hg2C4NBr5 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 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 1.28 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 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.77 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 Hg2C4NBr5 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.46–3.60 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted trigonal bipyramidal geometry to one N3- and four Br1- atoms. The Hg–N bond length is 2.74 Å. There are a spread of Hg–Br bond distances ranging from 2.47–3.53 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–C bond length. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.76 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.32 Å. The C–N bond length is 1.19 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C1+ atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one C1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms.