The new mineral cuprozheshengite, Pb4CuZn2(AsO4)2(PO4)2(OH)2, from Yunnan, China, with site-selective As-P substitution

Abstract

corner-connected [X1O 4 ] tetrahedra. These two columns are connected by corner-sharing between [ IV BO 4 ] and [X1O 4 ] tetrahedra to form layers parallel to (011).Pb atoms occupy two independent sites between the layers. Cuprozheshengite is named as the copper analogue of zheshengite. Single-crystal X-ray study reveals that As-P ordering separation in X1 and X2 sites and As tends to occupy the X1 site preferentially. The structural geometric parameters and density functional theory (DFT) calculation study of cuprozheshengite provide critical evidence for the occupancy propensity of As benefiting structural stability, which provides a new idea for studying other rare minerals with atoms ordering at different sites. Besides, the structure and stability studies of cuprozheshengite may have implications for local environmental governance. As a stable mineral in the water and elemental cycles after weathering, cuprozheshengite still has the potential to continually crystallize in the local area. By converting waste pollution into a crystalline form, humans can maintain favorable environmental conditions comparable to geological periods on Earth.