Materials Data on Ba2Zn3(AsO)2 by Materials Project

Abstract

Ba2Zn3(AsO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Ba–As bond lengths are 3.45 Å. All Ba–O bond lengths are 2.77 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.11 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of edge, corner, and face-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.