Materials Data on CdCuH8(ClO)4 by Materials Project
CuCdH4(OCl2)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one CuCdH4(OCl2)2 sheet oriented in the (0, 1, 0) direction. In the CuCdH4(OCl2)2 sheet, Cu2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted CuCl4O2 octahedra that share corners with four equivalent CdCl6 octahedra and edges with two equivalent CuCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both Cu–O bond lengths are 1.97 Å. There are two shorter (2.32 Å) and two longer (2.90 Å) Cu–Cl bond lengths. Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share corners with four equivalent CuCl4O2 octahedra and edges with two equivalent CdCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cd–Cl bond distances ranging from 2.64–2.70 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.