Materials Data on ZnCuW2O7 by Materials Project

Abstract

W2CuZnO7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one WO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of W–O bond distances ranging from 1.79–1.92 Å. In the second W+5.50+ site, W+5.50+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.82–1.93 Å. In the third W+5.50+ site, W+5.50+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–47°. There are a spread of W–O bond distances ranging from 1.82–1.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.04 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five WO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.04–2.13 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.52 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Cu1+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+5.50+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one W+5.50+, one Cu1+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Cu1+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Cu1+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.50+ atoms.