Materials Data on CuSe2Cl by Materials Project
CuClSe2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuClSe2 ribbons oriented in the (0, 1, 0) direction. Cu3+ is bonded to two Se1- and two equivalent Cl1- atoms to form corner-sharing CuSe2Cl2 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Se bond lengths. Both Cu–Cl bond lengths are 2.31 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to one Cu3+ atom. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to one Cu3+ atom. Cl1- is bonded in a water-like geometry to two equivalent Cu3+ atoms.
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