Materials Data on NaCu2H2(SeO5)2 by Materials Project

Abstract

NaCu2H2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent SeO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.56–2.77 Å. Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Cu+2.50+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.50+ and one H1+ atom.