Materials Data on ZnSb2O5 by Materials Project

Abstract

ZnSb2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.35 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.88–1.94 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five O2- atoms to form distorted SbO5 trigonal bipyramids that share corners with three SbO5 trigonal bipyramids and corners with two equivalent SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 1.88–2.07 Å. In the second Sb4+ site, Sb4+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with two equivalent SbO5 trigonal bipyramids and corners with two equivalent SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 1.92–2.51 Å. In the third Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.91–2.44 Å. In the fourth Sb4+ site, Sb4+ is bonded to five O2- atoms to form distorted corner-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.89–2.20 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sb4+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two Sb4+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb4+ atom.