Materials Data on CuH8C2Br3NO by Materials Project
CuCH3OBr3CH3NH2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methylammonium molecules and one CuCH3OBr3 ribbon oriented in the (1, 0, 0) direction. In the CuCH3OBr3 ribbon, Cu2+ is bonded to five Br1- atoms to form edge-sharing CuBr5 square pyramids. There are a spread of Cu–Br bond distances ranging from 2.44–2.91 Å. C1- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.31 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. O2- is bonded in a water-like geometry to one C1- and one H1+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one H1+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Cu2+ atom.