Materials Data on NaCu5C6 by Materials Project

Abstract

NaCu5C6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a distorted q4 geometry to ten C1- atoms. There are a spread of Na–C bond distances ranging from 2.66–2.85 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four C1- atoms. There are two shorter (1.95 Å) and two longer (2.12 Å) Cu–C bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five C1- atoms. There are a spread of Cu–C bond distances ranging from 2.08–2.23 Å. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four C1- atoms. There are a spread of Cu–C bond distances ranging from 1.94–2.22 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a 7-coordinate geometry to two equivalent Na1+, four Cu1+, and one C1- atom. The C–C bond length is 1.30 Å. In the second C1- site, C1- is bonded in a distorted pentagonal planar geometry to one Na1+, three Cu1+, and one C1- atom. The C–C bond length is 1.29 Å. In the third C1- site, C1- is bonded in a 7-coordinate geometry to two equivalent Na1+, four Cu1+, and one C1- atom.