Materials Data on Ca2CuSO2 by Materials Project

Abstract

Ca2CuSO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to one S2- and four equivalent O2- atoms. The Ca–S bond length is 2.93 Å. All Ca–O bond lengths are 2.22 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.74 Å. S2- is bonded to two equivalent Ca2+ and four equivalent Cu2+ atoms to form SCa2Cu4 octahedra that share corners with four equivalent SCa2Cu4 octahedra, corners with eight equivalent OCa4 tetrahedra, and edges with four equivalent SCa2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to four equivalent Ca2+ atoms to form OCa4 tetrahedra that share corners with four equivalent SCa2Cu4 octahedra, corners with four equivalent OCa4 tetrahedra, and edges with four equivalent OCa4 tetrahedra. The corner-sharing octahedral tilt angles are 61°.