Materials Data on NaCu2(SeO5)2 by Materials Project

Abstract

NaCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.68–2.82 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.46 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Cu, and one Se atom. In the third O site, O is bonded in a trigonal planar geometry to one Na, one Cu, and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms.