Materials Data on BaZnSO by Materials Project

Abstract

BaZnOS 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 (3.27 Å) and two longer (3.29 Å) Ba–S bond lengths. All Ba–O bond lengths are 2.89 Å. Zn2+ is bonded to two equivalent S2- and two equivalent O2- atoms to form corner-sharing ZnS2O2 tetrahedra. Both Zn–S bond lengths are 2.35 Å. Both Zn–O bond lengths are 2.01 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Zn2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 58°.