Materials Data on H8C2SeS2(BrN2)2 by Materials Project

Abstract

C2N4H8SeS2BrBr crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two C2N4H8SeS2Br ribbons oriented in the (0, 0, 1) direction. In each C2N4H8SeS2Br ribbon, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.77 Å. In the second C3+ site, C3+ is bonded in a distorted bent 120 degrees geometry to two N3- and one S2- atom. There is one shorter (1.26 Å) and one longer (1.50 Å) C–N bond length. The C–S bond length is 1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one C3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. The N–H bond length is 1.04 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br2+ atom. The H–Br bond length is 2.19 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br2+ atom. The H–Br bond length is 2.21 Å. Se2- is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) Se–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one C3+ and one Se2- atom. In the second S2- site, S2- is bonded in a water-like geometry to one C3+ and one Se2- atom. Br2+ is bonded in a 2-coordinate geometry to two H1+ atoms.