Refinement of the crystal structures of Cu 3 PS 4 and Cu 3 SbS 4 and a comment on normal tetrahedral structures

✍ Scribed by Pfitzner, Arno; Reiser, S.

• Book ID: 120373556
• Publisher: Oldenbourg Wissenschaftsverlag
• Year: 2002
• Tongue: English
• Weight: 86 KB
• Volume: 217
• Category: Article
• ISSN: 2194-4946
• DOI: 10.1524/zkri.217.2.51.20632

✦ Synopsis

Abstract

The crystal structures of yellow Cu~3~PS~4~ and of black Cu~3~SbS~4~ were refined from single crystal X-ray diffraction data. Cu~3~PS~4~ crystallizes orthorhombic in an ordered wurtzite superstructure type with the space group __Pmn__2~1~ (no. 31), a = 7.282(1) Å, b = 6.339(1) Å, c = 6.075(1) Å, V = 280.38(8) Å^3^, and Z = 2. The refinement converged to R = 0.0276, and __wR__2 = 0.0710 for 737 unique reflections and 44 parameters. Cu~3~SbS~4~ crystallizes tetragonal in an ordered sphalerite superstructure type with the space group I__4̅2__m (no. 121), a = 5.391(1) Å, c = 10.764(1) Å, V = 312.83(9) Å^3^, and Z = 2. The refinement converged to R = 0.0213, and __wR__2 = 0.0532 for 492 unique reflections and 14 parameters. The crystal structures of the title compounds and related normal tetrahedral structures are discussed with respect to the preference of either hexagonal or cubic packing of the anions.