Materials Data on BaCuSO by Materials Project

Abstract

BaCuSO crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. There are two shorter (3.24 Å) and two longer (3.36 Å) Ba–S bond lengths. All Ba–O bond lengths are 2.84 Å. Cu2+ is bonded to two equivalent S2- and two equivalent O2- atoms to form corner-sharing CuS2O2 tetrahedra. Both Cu–S bond lengths are 2.24 Å. Both Cu–O bond lengths are 2.02 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°.