Materials Data on NaZr2SN2Cl by Materials Project

Abstract

NaZr2N2SCl crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form NaS3Cl3 octahedra that share corners with three equivalent ZrN4Cl3 trigonal pyramids, edges with six equivalent NaS3Cl3 octahedra, and edges with three equivalent ZrN4Cl3 trigonal pyramids. All Na–S bond lengths are 2.76 Å. All Na–Cl bond lengths are 2.84 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and three equivalent Cl1- atoms to form distorted ZrN4Cl3 trigonal pyramids that share corners with three equivalent NaS3Cl3 octahedra, edges with three equivalent NaS3Cl3 octahedra, and edges with six equivalent ZrN4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.07 Å) and three longer (2.15 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 3.01 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent S2- atoms. There are three shorter (2.20 Å) and one longer (2.34 Å) Zr–N bond lengths. All Zr–S bond lengths are 2.73 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with three equivalent SNa3Zr3 octahedra, corners with six equivalent NZr4 tetrahedra, edges with three equivalent SNa3Zr3 octahedra, and edges with three equivalent NZr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 24°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three equivalent SNa3Zr3 octahedra, corners with six equivalent NZr4 trigonal pyramids, and edges with three equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. S2- is bonded to three equivalent Na1+ and three equivalent Zr4+ atoms to form distorted SNa3Zr3 octahedra that share corners with three equivalent NZr4 tetrahedra, corners with three equivalent NZr4 trigonal pyramids, edges with six equivalent SNa3Zr3 octahedra, and edges with three equivalent NZr4 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Zr4+ atoms.