화학공학소재연구정보센터
Materials Research Bulletin, Vol.29, No.11, 1121-1127, 1994
Single-Crystal Structure Refinement of Enargite (Cu3Ass4)
The crystal structure of the room temperature phase of enargite, Cu3AsS4, was reinvestigated using a single crystal diffractometer. It is orthorhombic, space group Pmn2(1), [C2v7 No. 31], with a=7.426(1) angstrom, b=6.4521(9) angstrom, c=6.1631(9) angstrom, V=295.3(1) angstrom3, and Z=2. The refinement by full-matrix least-squares led to R1(F)=0.0589, wR(F2)=0.1475, and S=1.157 for all 930 unique reflections and R1(F)=0.0471 for 768 reflections with F(o)>4sigma(F(o)). In the present work, the atomic positional parameters of Cu3AsS4, established more than twenty years ago, have been determined more accurately. Physically meaningful thermal parameters for all atoms are also reported.