Materials Data on PbCBr3N by Materials Project
PbCNBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded to six Br1- atoms to form distorted corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are four shorter (2.94 Å) and two longer (3.76 Å) Pb–Br bond lengths. C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.80 Å. N3- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the second Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms.
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