Materials Data on CuH6C2SeI by Materials Project

Abstract

CuC2H6SeI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC2H6SeI sheet oriented in the (1, 0, 0) direction. Cu1+ is bonded to two equivalent Se2- and two equivalent I1- atoms to form a mixture of edge and corner-sharing CuSe2I2 tetrahedra. There are one shorter (2.47 Å) and one longer (2.59 Å) Cu–Se bond lengths. There are one shorter (2.62 Å) and one longer (2.63 Å) Cu–I bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded to two equivalent Cu1+ and two C2- atoms to form distorted corner-sharing SeCu2C2 trigonal pyramids. I1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ atoms.