Materials Data on Zn2Ag2(MoO4)3 by Materials Project

Abstract

Ag2Zn2(MoO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–60°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–60°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–67°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–67°. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.73 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.73 Å. In the third Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two ZnO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ag–O bond distances ranging from 2.42–2.68 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.81 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six MoO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.00–2.20 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six MoO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 1.99–2.20 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.22 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.24 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ag1+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and three Ag1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms.