Materials Data on Zn7(SbO6)2 by Materials Project

Abstract

Zn7Sb2O12 is Spinel-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Zn–O bond distances ranging from 1.95–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five SbO6 octahedra and corners with seven ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Zn–O bond distances ranging from 1.97–2.15 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SbO6 octahedra and corners with nine ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Zn–O bond distances ranging from 1.94–2.09 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.32 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.32 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four ZnO6 octahedra. There are two shorter (2.02 Å) and four longer (2.21 Å) Zn–O bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.31 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.20 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six ZnO6 octahedra. All Sb–O bond lengths are 2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the second O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted corner-sharing OZn3Sb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Zn2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded to four Zn2+ atoms to form distorted OZn4 trigonal pyramids that share corners with two equivalent OZn3Sb tetrahedra and a cornercorner with one OZn4 trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom.