Remy-Speckmann, InaBredow, ThomasLerch, Martin2021-10-272021-10-272021-10-140942-9352https://depositonce.tu-berlin.de/handle/11303/13762http://dx.doi.org/10.14279/depositonce-12538Two new copper bismuth sulfide halides, CuBi2S3Cl and CuBi2S3Br, were synthesized by a two-step process of ball milling followed by annealing. Both compounds are obtained as dark grey powders and crystallize in the monoclinic space group C2/m with lattice parameters a = 12.9458(11) Å, b = 3.9845(3) Å, c = 9.1024(8) Å and β = 91.150(3)° for the sulfide chloride and a = 13.3498(8) Å, b = 4.1092(2) Å, c = 9.4173(6) Å and β = 90.322(4)° for the sulfide bromide. Also known for related compounds, the copper atoms are strongly disordered. Quantum-chemical calculations suggest that modelling the structure with fixed copper positions does not satisfactorily describe all structural features, which insinuates copper ion mobility at elevated temperatures.en540 Chemie und zugeordnete Wissenschaftenbismuthcoppermechanochemical synthesisquantum-chemical calculationsRietveld refinementsulfide halideArticle2196-7156