Materials Data on CuHgSeCl by Materials Project

Abstract

CuHgSeCl is Ilmenite-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two equivalent Cl1- atoms to form distorted CuSe2Cl2 trigonal pyramids that share corners with eight equivalent HgSe2Cl4 octahedra, corners with two equivalent CuSe2Cl2 trigonal pyramids, edges with two equivalent HgSe2Cl4 octahedra, and an edgeedge with one CuSe2Cl2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–74°. Both Cu–Se bond lengths are 2.38 Å. There are one shorter (2.25 Å) and one longer (3.03 Å) Cu–Cl bond lengths. Hg2+ is bonded to two equivalent Se2- and four equivalent Cl1- atoms to form distorted HgSe2Cl4 octahedra that share corners with four equivalent HgSe2Cl4 octahedra, corners with eight equivalent CuSe2Cl2 trigonal pyramids, edges with two equivalent HgSe2Cl4 octahedra, edges with two equivalent CuSe2Cl2 trigonal pyramids, and faces with two equivalent HgSe2Cl4 octahedra. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–Se bond lengths. There are two shorter (3.17 Å) and two longer (3.37 Å) Hg–Cl bond lengths. Se2- is bonded to two equivalent Cu1+ and two equivalent Hg2+ atoms to form corner-sharing SeCu2Hg2 trigonal pyramids. Cl1- is bonded in a 1-coordinate geometry to two equivalent Cu1+ and four equivalent Hg2+ atoms.