Materials Data on Zn3Cu(WO4)4 by Materials Project
CuZn3(WO4)4 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with six ZnO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of W–O bond distances ranging from 1.85–2.12 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with six ZnO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of W–O bond distances ranging from 1.84–2.14 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with six ZnO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of W–O bond distances ranging from 1.84–2.13 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with six ZnO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of W–O bond distances ranging from 1.82–2.14 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Cu–O bond distances ranging from 1.99–2.25 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight WO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Zn–O bond distances ranging from 2.05–2.32 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight WO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Zn–O bond distances ranging from 2.05–2.26 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight WO6 octahedra and edges with two ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Zn–O bond distances ranging from 2.05–2.28 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Zn2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Zn2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom.