ABSTRACT
Calcioferrite, ideally Ca4MgFe(3+) 4(PO4)6(OH)4·12H2O (tetra-calcium magnesium tetrairon(III) hexakis-phosphate tetra-hydroxide dodeca-hydrate), is a member of the calcioferrite group of hydrated calcium phosphate minerals with the general formula Ca4 AB 4(PO4)6(OH)4·12H2O, where A = Mg, Fe(2+), Mn(2+) and B = Al, Fe(3+). Calcioferrite and the other three known members of the group, montgomeryite (A = Mg, B = Al), kingsmountite (A = Fe(2+), B = Al), and zodacite (A = Mn(2+), B = Fe(3+)), usually occur as very small crystals, making their structure refinements by conventional single-crystal X-ray diffraction challenging. This study presents the first structure determination of calcioferrite with composition (Ca3.94Sr0.06)Mg1.01(Fe2.93Al1.07)(PO4)6(OH)4·12H2O based on single-crystal X-ray diffraction data collected from a natural sample from the Moculta quarry in Angaston, Australia. Calcioferrite is isostructural with montgomeryite, the only member of the group with a reported structure. The calcioferrite structure is characterized by (Fe/Al)O6 octa-hedra (site symmetries 2 and -1) sharing corners (OH) to form chains running parallel to [101]. These chains are linked together by PO4 tetra-hedra (site symmetries 2 and 1), forming [(Fe/Al)3(PO4)3(OH)2] layers stacking along [010], which are connected by (Ca/Sr)(2+) cations (site symmetry 2) and Mg(2+) cations (site symmetry 2; half-occupation). Hydrogen-bonding inter-actions involving the water mol-ecules (one of which is equally disordered over two positions) and OH function are also present between these layers. The relatively weaker bonds between the layers account for the cleavage of the mineral parallel to (010).
ABSTRACT
The crystal structure of conichalcite [calcium copper(II) arsenate(V) hydroxide], with ideal formula CaCu(AsO(4))(OH), was redetermined from a natural twinned specimen found in the Maria Catalina mine (Chile). In contrast to the previous refinement from photographic data [Qurashi & Barnes (1963 â¶). Can. Mineral. 7, 561-577], all atoms were refined with anisotropic displacement parameters and with the H atom located. Conichalcite belongs to the adelite mineral group. The Jahn-Teller-distorted [CuO(6)] octa-hedra share edges, forming chains running parallel to [010]. These chains are cross-linked by eight-coordinate Ca atoms and by sharing vertices with isolated AsO(4) tetra-hedra. Of five calcium arsenate minerals in the adelite group, the [MO(6)] (M = Cu, Zn, Co, Ni and Mg) octa-hedron in conichalcite is the most distorted, and the donor-acceptor O-Hâ¯O distance is the shortest.
ABSTRACT
This study presents the first structural report of kolbeckite, with the ideal formula ScPO(4).2H(2)O (scandium phosphate dihydrate), based on single-crystal X-ray diffraction data. Kolbeckite belongs to the metavariscite mineral group, in which each PO(4) tetrahedron shares four vertices with four ScO(4)(H(2)O)(2) octahedra and vice versa, forming a three-dimensional network of polyhedra.