Materials Data on Zn2SbMoO6 by Materials Project
MoZn2SbO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mo–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent MoO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–82°. There are a spread of Zn–O bond distances ranging from 2.04–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent MoO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 66–80°. There are a spread of Zn–O bond distances ranging from 2.02–2.14 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MoO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Sb–O bond distances ranging from 2.11–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo5+, one Zn2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo5+, one Zn2+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mo5+ and two Zn2+ atoms to form distorted corner-sharing OZn2Mo2 tetrahedra.