Materials Data on ZnSbO3 by Materials Project

Abstract

ZnSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eight SbO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–79°. There are three shorter (2.03 Å) and one longer (2.14 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with eight SbO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and corners with eight ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 2.25–2.29 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and corners with eight ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Zn and two Sb atoms. In the second O site, O is bonded in a trigonal planar geometry to one Zn and two Sb atoms. In the third O site, O is bonded to two Zn and two equivalent Sb atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O site, O is bonded to two Zn and two equivalent Sb atoms to form distorted corner-sharing OZn2Sb2 tetrahedra.