Materials Data on NaZrCuS3 by Materials Project
NaCuZrS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 2.93–3.43 Å. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with two equivalent ZrS6 octahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.59 Å) and two longer (2.66 Å) Zr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent ZrS6 octahedra. There are two shorter (2.28 Å) and two longer (2.33 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Zr4+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.