Materials Data on Zn7(SbO6)2 by Materials Project

Zn7Sb2O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen 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 55–63°. There are a spread of Zn–O bond distances ranging from 1.94–2.15 Å. In the second 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 55–62°. There are a spread of Zn–O bond distances ranging from 1.94–2.15 Å. In the third 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 2.02–2.24 Å. In the fourth 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 55–63°. There are a spread of Zn–O bond distances ranging from 1.94–2.15 Å. In the fifth 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 52–63°. All Zn–O bond lengths are 2.01 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 three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. 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 2.02–2.25 Å. In the eighth 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 54–62°. There are a spread of Zn–O bond distances ranging from 1.95–2.15 Å. In the ninth 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 2.02–2.25 Å. In the tenth 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 2.03–2.25 Å. In the eleventh 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 2.05–2.21 Å. In the twelfth 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 52–63°. All Zn–O bond lengths are 2.01 Å. In the thirteenth 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 2.06–2.21 Å. In the fourteenth 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 2.03–2.25 Å. There are four 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, an edgeedge with one SbO6 octahedra, and edges with five ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.10 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 1.99–2.10 Å. In the third 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 1.99–2.10 Å. In the fourth 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 1.99–2.10 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Zn2+ atoms. In the second O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted edge-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 to three Zn2+ and one Sb5+ atom to form distorted edge-sharing OZn3Sb trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted 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 rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. 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 three Zn2+ and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted edge-sharing OZn3Sb tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted edge-sharing OZn3Sb trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Zn2+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom.