Materials Data on Zn2AgSbO6 by Materials Project

Abstract

AgZn2SbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ag–O bond distances ranging from 2.05–2.58 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.22 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent AgO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Zn–O bond distances ranging from 2.00–2.09 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent AgO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag3+, one Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag3+, one Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form OZn2Sb2 tetrahedra that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Ag2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ag3+ and two Zn2+ atoms to form distorted OZn2Ag2 trigonal pyramids that share corners with two equivalent OZn2Sb2 tetrahedra and corners with two equivalent OZn2Ag2 trigonal pyramids.