Materials Data on NaCu2H3O10 by Materials Project

Abstract

NaCu2H3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.40 Å) and two longer (2.90 Å) Na–O bond lengths. Cu is bonded to six O atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.30 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.38 Å. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Cu and two H atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Cu, and one O atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and two equivalent Cu atoms.