Materials Data on Ho2Cu(WO4)4 by Materials Project

Ho2Cu(WO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with seven WO6 octahedra, an edgeedge with one WO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Ho–O bond distances ranging from 2.22–2.49 Å. There are two 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 CuO6 octahedra, corners with two equivalent WO6 octahedra, corners with three equivalent HoO7 pentagonal bipyramids, an edgeedge with one WO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of W–O bond distances ranging from 1.79–2.15 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cu–O bond distances ranging from 2.07–2.35 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one W6+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one W6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two W6+ atoms.