Materials Data on Cu2PC2SO13 by Materials Project

Cu2C2PSO9(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight oxygen molecules and one Cu2C2PSO9 sheet oriented in the (1, 0, 0) direction. In the Cu2C2PSO9 sheet, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.56 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one PCO3 tetrahedra and corners with two equivalent SCO3 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.25 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to one C and one P atom. The C–C bond length is 1.22 Å. The C–P bond length is 1.74 Å. In the second C site, C is bonded in a linear geometry to one C and one S atom. The C–S bond length is 1.72 Å. P is bonded to one C and three O atoms to form PCO3 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There is two shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. S is bonded to one C and three O atoms to form distorted SCO3 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There is one shorter (1.44 Å) and two longer (1.47 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Cu and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Cu and one S atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.28 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom.