Materials Data on Zn3Sb2O7 by Materials Project

Abstract

Zn3Sb2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent SbO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–80°. There are a spread of Zn–O bond distances ranging from 2.04–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with five equivalent SbO6 octahedra and corners with six equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–80°. There are a spread of Zn–O bond distances ranging from 2.02–2.07 Å. Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five equivalent SbO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Sb–O bond distances ranging from 2.09–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one Sb4+ atom to form distorted corner-sharing OZn3Sb tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Sb4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two equivalent Sb4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Sb4+ atoms.