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2002•Zeitschrift für Kristallographie - Crystalline MaterialsOpen access

Refinement of the crystal structures of Cu3PS4and Cu3SbS4and a comment on normal tetrahedral structures

Arno Pfitzner, Sara Reiser

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Abstract

Abstract The crystal structures of yellow Cu3PS4and of black Cu3SbS4were refined from single crystal X-ray diffraction data. Cu3PS4crystallizes orthorhombic in an ordered wurtzite superstructure type with the space groupPmn21(no. 31),a= 7.282(1) Å,b= 6.339(1) Å,c= 6.075(1) Å,V= 280.38(8) Å3, andZ= 2. The refinement converged toR= 0.0276, andwR2 = 0.0710 for 737 unique reflections and 44 parameters. Cu3SbS4crystallizes tetragonal in an ordered sphalerite superstructure type with the space groupI4̅2m(no. 121),a= 5.391(1) Å,c= 10.764(1) Å,V= 312.83(9) Å3, andZ= 2. The refinement converged toR= 0.0213, andwR2 = 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.

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What this paper is about

Abstract The crystal structures of yellow Cu3PS4and of black Cu3SbS4were refined from single crystal X-ray diffraction data. Cu3PS4crystallizes orthorhombic in an ordered wurtzite superstructure type with the space groupPmn21(no. 31),a= 7.282(1) Å,b= 6.339(1) Å,c= 6.075(1) Å,V= 280.38(8) Å3, andZ= 2. The refinement converged toR= 0.0276, andwR2 = 0.0710 for 737 unique reflections and 44 parameters. Cu3SbS4crystallizes tetragonal in an ordered sphalerite superstructure type with the space groupI4̅2m(no. 121),a= 5.391(1) Å,c= 10.764(1) Å,V= 312.83(9) Å3, andZ= 2. The refinement converged toR= 0.0213, andwR2 = 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.

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Available abstract

Abstract The crystal structures of yellow Cu3PS4and of black Cu3SbS4were refined from single crystal X-ray diffraction data. Cu3PS4crystallizes orthorhombic in an ordered wurtzite superstructure type with the space groupPmn21(no. 31),a= 7.282(1) Å,b= 6.339(1) Å,c= 6.075(1) Å,V= 280.38(8) Å3, andZ= 2. The refinement converged toR= 0.0276, andwR2 = 0.0710 for 737 unique reflections and 44 parameters. Cu3SbS4crystallizes tetragonal in an ordered sphalerite superstructure type with the space groupI4̅2m(no. 121),a= 5.391(1) Å,c= 10.764(1) Å,V= 312.83(9) Å3, andZ= 2. The refinement converged toR= 0.0213, andwR2 = 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.

Key concepts: Crystallography, Orthorhombic crystal system, Superstructure, Tetragonal crystal system, Crystal structure, Wurtzite crystal structure, Materials science, Tetrahedron

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Refinement of the crystal structures of Cu3PS4and Cu3SbS4and a comment on normal tetrahedral structures — Research Paper | ScholarLens