Materials Data on Na2CuSbS3 by Materials Project
Na2CuSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, a cornercorner with one NaS5 square pyramid, edges with three equivalent NaS6 octahedra, and edges with five equivalent NaS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Na–S bond distances ranging from 2.85–3.02 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one NaS6 octahedra, corners with two equivalent NaS5 square pyramids, edges with five equivalent NaS6 octahedra, and an edgeedge with one NaS5 square pyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Na–S bond distances ranging from 2.82–3.16 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.54 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded to five Na1+ and one Sb3+ atom to form a mixture of edge and corner-sharing SNa5Sb octahedra. The corner-sharing octahedra tilt angles range from 9–12°. In the third S2- site, S2- is bonded to four Na1+, one Cu1+, and one Sb3+ atom to form a mixture of edge and corner-sharing SNa4CuSb octahedra. The corner-sharing octahedra tilt angles range from 2–9°.