DOE OSTI2020
NdCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Nd–O bond distances ranging from 2.39–2.41 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent NdO6 octahedra and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. Cu1+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.73 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent W6+ atoms.