Materials Data on BiC8N4Cl7 by Materials Project

Abstract

C4BiN2Cl5(ClCCN)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of four chloromethyl(methylidyne)azanium molecules and two C4BiN2Cl5 ribbons oriented in the (0, 1, 0) direction. In each C4BiN2Cl5 ribbon, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.24 Å. The C–Cl bond length is 1.99 Å. In the second C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.27 Å. The C–Cl bond length is 1.95 Å. Bi3+ is bonded in a see-saw-like geometry to four Cl1- atoms. There are two shorter (2.45 Å) and two longer (2.79 Å) Bi–Cl bond lengths. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent C2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one C2+ and one Bi3+ atom.