Materials Data on YCu3(WO4)6 by Materials Project
YCu3(WO4)6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four WO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.21–2.36 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one YO6 octahedra, corners with four CuO6 octahedra, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of W–O bond distances ranging from 1.78–2.19 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.77–2.24 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one YO6 octahedra, corners with four CuO6 octahedra, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Cu–O bond distances ranging from 1.85–2.46 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Cu–O bond distances ranging from 1.85–2.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent W6+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two W6+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one W6+, and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one W6+, and one Cu3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent W6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two W6+ atoms.