Materials Data on NaCuSI by Materials Project

Abstract

NaCuSI is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent S2- and two equivalent I1- atoms to form NaS4I2 octahedra that share corners with six equivalent NaS4I2 octahedra, edges with four equivalent NaS4I2 octahedra, and edges with eight equivalent CuS2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–S bond lengths are 2.81 Å. Both Na–I bond lengths are 2.84 Å. Cu2+ is bonded to two equivalent S2- and four equivalent I1- atoms to form CuS2I4 octahedra that share corners with six equivalent CuS2I4 octahedra, edges with four equivalent CuS2I4 octahedra, and edges with eight equivalent NaS4I2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.84 Å. All Cu–I bond lengths are 2.81 Å. S2- is bonded to four equivalent Na1+ and two equivalent Cu2+ atoms to form SNa4Cu2 octahedra that share corners with six equivalent SNa4Cu2 octahedra, edges with four equivalent SNa4Cu2 octahedra, and edges with eight equivalent INa2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded to two equivalent Na1+ and four equivalent Cu2+ atoms to form INa2Cu4 octahedra that share corners with six equivalent INa2Cu4 octahedra, edges with four equivalent INa2Cu4 octahedra, and edges with eight equivalent SNa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.