Materials Data on Na2CuC3 by Materials Project

Abstract

Na2CuC3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four C+1.33- atoms. There are two shorter (2.52 Å) and two longer (2.58 Å) Na–C bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent C+1.33- atoms. All Cu–C bond lengths are 2.24 Å. There are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to four equivalent Na1+ and two equivalent C+1.33- atoms to form edge-sharing CNa4C2 octahedra. Both C–C bond lengths are 1.32 Å. In the second C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Cu2+, and one C+1.33- atom.