Materials Data on Na2CuCSO7 by Materials Project

Na2CuCSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.77 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.33 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Cu2+, and one S6+ atom.