Materials Data on ZnCuSb2O7 by Materials Project

Abstract

CuZnSb2O7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.96 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five SbO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six SbO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.34 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to four O2- atoms to form SbO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one SbO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sb–O bond distances ranging from 1.88–1.96 Å. In the second Sb5+ site, Sb5+ is bonded to four O2- atoms to form SbO4 tetrahedra that share a cornercorner with one SbO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There is two shorter (1.90 Å) and two longer (1.92 Å) Sb–O bond length. In the third Sb5+ site, Sb5+ is bonded to four O2- atoms to form SbO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and a cornercorner with one SbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Sb–O bond distances ranging from 1.86–1.95 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms.