Materials Data on Na2Zr(CuS2)2 by Materials Project

Abstract

Na2Cu2ZrS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to seven S2- atoms to form distorted NaS7 pentagonal bipyramids that share corners with six equivalent ZrS6 octahedra, corners with seven equivalent CuS4 tetrahedra, an edgeedge with one ZrS6 octahedra, edges with four equivalent NaS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, a faceface with one ZrS6 octahedra, and faces with three equivalent NaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Na–S bond distances ranging from 2.87–3.21 Å. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with twelve equivalent NaS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ZrS6 octahedra, edges with two equivalent NaS7 pentagonal bipyramids, edges with four equivalent CuS4 tetrahedra, and faces with two equivalent NaS7 pentagonal bipyramids. There are four shorter (2.61 Å) and two longer (2.62 Å) Zr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ZrS6 octahedra, corners with seven equivalent NaS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with two equivalent ZrS6 octahedra, edges with three equivalent NaS7 pentagonal bipyramids, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cu–S bond distances ranging from 2.29–2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+, one Zr4+, and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.