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Materials Data on CuSe3Br by Materials Project

CuBrSe3 crystallizes in the orthorhombic Pmna space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two CuSe3 ribbons oriented in the (0, 0, 1) direction. In each CuSe3 ribbon, Cu1+ is bonded in a water-like geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.39 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Cu1+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Se2- atoms.

36 MATERIALS SCIENCE↗

Materials Data on CuSe2Br by Materials Project

CuSe2Br crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuSe2Br ribbons oriented in the (0, 1, 0) direction. Cu3+ is bonded to two Se1- and two equivalent Br1- atoms to form corner-sharing CuSe2Br2 tetrahedra. Both Cu–Se bond lengths are 2.39 Å. Both Cu–Br bond lengths are 2.45 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. Br1- is bonded in a water-like geometry to two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗