Materials Data on Na4Cu4H18C8O23 by Materials Project

Abstract

Na4Cu4C8H18O23 crystallizes in the tetragonal P4_2/n space group. The structure is two-dimensional and consists of two Na4Cu4C8H18O23 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share an edgeedge with one NaO6 octahedra and edges with two equivalent CuO5 square pyramids. There are two shorter (2.41 Å) and four longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 octahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. Cu1+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids, edges with two NaO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.45 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu1+, and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu1+ and one H1+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Cu1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu1+, and one C+2.50+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu1+, and one C+2.50+ atom.