The crystal structure of bornemanite, ideally Na6☐BaTi2Nb(Si2O7)2(PO4)O2(OH)F, a = 5.4587(3), b = 7.1421(5), c = 24.528(2) Å, α = 96.790(1), β = 96.927(1), γ = 90.326(1)°, V = 942.4(2) Å3, space group (P1̄), Z = 2, Dcalc. = 3.342 g cm–3, from the Lovozero alkaline massif, Kola Peninsula, Russia, has been solved and refined to R1 = 6.36% on the basis of 4414 unique reflections (Fo >4sF). Electron microprobe analysis yielded the empirical formula (Na6.07Mn2+0.23Ca0.06☐0.64)Σ7.00 (Ba0.73K0.13Sr0.06☐0.08)Σ1.00(Ti2.05Nb0.80Zr0.02Ta5+0.01Fe3+0.03Al0.02Mn2+0.06Mg0.01)Σ3.00(Si2O7)2(P0.97O4)O2 [F1.27(OH)0.74]Σ2.01. The crystal structure of bornemanite is a combination of a TS (titanium silicate) block and an I (intermediate) block. The TS block consists of HOH sheets (H-heteropolyhedral, O-octahedral). The TS block exhibits linkage and stereochemistry typical for Group III (Ti = 3 a.p.f.u.) of Ti-disilicate minerals: two H sheets connect to the O sheet such that two (Si2O7) groups link to the trans edges of a Ti octahedron of the O sheet. The O sheet cations give Na3Ti (4 a.p.f.u.). The TS block has two different H sheets, H1 and H2, where (Si2O7) groups link to [5]Ti and [6]Nb polyhedra, and there are two peripheral sites which are occupied by Ba and Na, respectively. There are two I blocks: the I1 block is a layer of Ba atoms; the I2 block consists of Na polyhedra and (PO4) tetrahedra.

The systematics of cation ordering in binary spinel solid solutions have been investigated using an interatomic potential model combined with Monte Carlo simulations. The formalism to describe a system containing three cation species ordering over two non-equivalent sub-lattices is developed and the method applied to the MgAl2O4-FeAl2O4 binary solid solution. Our results compare favourably with experimental measurements of site-occupancy data, although the experiments display a slightly larger degree of non-ideality than the simulations. A possible kinetic origin of the non-ideal behaviour was examined by performing simulations in which only exchange of Mg and Fe2+ between tetrahedral and octahedral sites was permitted below the Al-blocking temperature of 1160 K. This approach improves the agreement with the experimental site occupancies, and suggests that the blocking temperature for moving Mg and Fe2+ between tetrahedral and octahedral sites is significantly lower than for moving Al

The crystal structures of nine, and the chemical compositions of ten, natural samples of leucophanite, ideally NaCaBeSi2O6F, were investigated. The analysed samples display a large compositional variation with trace-element abundances >50,000 ppm, primarily due to rare earth elements (REE). Fromthese data, we propose a substitution scheme for the incorporation of REE for Ca, with additional Na substituting for Ca and the generation of vacancies to ensure charge balance. Compositional zonation was observed in some samples; this zonation correlates with variations in cathodoluminescence. The crystal structure of the nine analysed samples could all be refined in space group P212121. We found no evidence for a reduction of symmetry with increased trace-element concentration. Various twin combinations were observed and these seem related to crystallization conditions rather than structural or chemical factors.

The pearceite-polybasite group of minerals, general formula [M6T2S7][Ag9CuS4] with M = Ag, Cu; and T = As, Sb, show a crystal structure which can be described as the succession, along the c axis, of two pseudo-layer modules: a [M6T2S7]2–A module layer and a [Ag9CuS4]2+B module layer. Copper is present in one structural position of the B module layer and replaces Ag in the only fully occupied M position of the A module layer. When the Cu content is >4.00 a.p.f.u., the structural position of the A module layer becomes Cu-dominant and, consequently, the mineral deserves its own name. In this paper we report the crystal-chemical characterization of two Cu-rich members exhibiting the 111 unitcell type (corresponding to the Tac polytype). One sample (space group (P)m1, a 7.3218(8), c 11.8877(13) Å, V 551.90(10) Å3, Z = 1) having As >Sb and with the structural position of the A module layer dominated by Cu, has been named cupropearceite and the other sample (space group (P3̄)m1, a 7.3277(3), c 11.7752(6) Å, V 547.56(8) Å3, Z = 1) having Sb >As has been named cupropolybasite.

Both the new minerals and mineral names have been approved by the IMA-CNMNC.

The crystal structures of a suite of amphiboles from the Kola Superdeep Borehole, Russia, have been refined to R values of ∼3% using single-crystal Mo-Kα X-ray diffraction data. The same crystals used in the collection of the intensity data were subsequently analysed by electron microprobe (EMP) and milliprobe Mössbauer spectroscopy. Site populations were assigned from the results of site-scattering refinement and stereochemical analysis, taking into account the unit formula determined for each crystal. The Fe3+/(Fe2++Fe3+) values were derived (1) by least-squares refinement of the Mössbauer spectra, and (2) SREF (Structure REFinement) by careful analysis of the mean bond lengths at the M(2) site using two possible models for the behaviour of Ti4+: (i) Ti4+ at M(2); and (ii) Ti4+ at M(1). The agreement between the SREF and Mössbauer/EMP values for Fe3+ is very close for Ti4+ assigned to M(2). This result indicates that the calculation of Fe3+ contents in amphiboles from refined site populations and <M(2)–O> distances are accurate. This paper presents the first confirmation of this result.

A multi-methodological study, based on electron microprobe analysis (in wavelength dispersive mode), single-crystal X-ray diffraction (XRD), transmission electron microscopy and single-crystal Fourier transform infrared spectroscopy was performed in order to describe the crystal chemistry of four leucite samples from different localities of the Roman Comagmatic Province (central Italy). All the crystals examined were found to be tetragonal (space group I41/a with a = 13.076–13.103 Å and c = 13.744–13.784 Å) and characterized by a complex twinning (merohedric twins: on the tetragonal planes (110) and (1̄10) with the two individuals having parallel crystallographic axes with a and b interchanged; pseudo-merohedric twins: on the tetragonal planes (101), (011), (1̄01), (01̄ 1), with the two individuals having parallel a (or b) axes and the remaining two axes not parallel). The chemical analyses show that all the samples contain minor Na and Fe. Infrared spectroscopy shows that all samples contain structurally bound water molecules, up to unexpectedly large amounts (~0.4 wt.%) for a nominally anhydrous mineral, suggesting that ‘analcime-like’ substitution (K to Na + H2O) occurs in the leucite samples investigated here. The detection limits of the ‘analcime-like’ substitution by singlecrystal XRD are also discussed.

This study focuses on the crystal-chemical characterization of fluorannite from the Katugin Ta-Nb deposit, Chitinskaya Oblast’, Kalar Range, Transbaikalia, eastern Siberia, Russia. The chemical formula of this mineral is (K0.960Na0.020Ba0.001)(Fe2+2.102Fe3+0.425Cr3+0.002Mg0.039Li0.085Ti0.210Mn0.057)(Al0.674Si3.326) O10(F1.060OH0.028O0.912). This mica belongs to the 1M polytype (space group C2/m) with layer parameters a = 5.3454(2) Å, b = 9.2607(4) Å, c = 10.2040(5) Å, b = 100.169(3)º. Structure refinement, using anisotropic displacement parameters, converged at R = 0.0384. When compared to annite, fluorannite shows a smaller cell volume (Vfluorannite = 497.19 Å3; Vannite = 505.71 Å3), because of its smaller lateral dimensions and c parameter. Flattening in the plane of the tetrahedral basal oxygen atoms decreases with F content, together with the A–O4 distance (i.e. the distance between interlayer cation A and the octahedral anionic position) due to the reduced repulsion between the interlayer cation and the anion sited in O4.

The early P-T evolution of a garnet-kyanite gneiss from the Variscan Ulten Zone has been defined by detailed petrographic observations leading to the detection of chlorite-epidote- and staurolite-bearing assemblages enclosed in kyanite porphyroblasts. Calculations of P-T pseudosections in the system NaCaKFeMgAlSiHO allowed us to constrain the evolution of these relics to the earliest metamorphic stages. The overall path shows a P-T increase to a peak of 11–12 kbar and 600–650°C followed by decompressional heating to 720°C and 9–10 kbar and final cooling at 7 kbar, 550–600°C. This clockwise P-T path reflects crustal thickening and subsequent thermal decay related to the continental collision of the Variscan orogeny 330–340 Ma ago. Our study demonstrates that large kyanite porphyroblasts may preserve assemblages related to prograde metamorphic stages. As a result, the detection of mineral inclusions in kyanite can complement many similar studies on mineral suites hosted in garnet and zircon.

Germanium abundances, determined by laser ablation-inductively coupled plasma-mass spectrometry, are presented for phenocrysts and glass matrices from a metaluminous trachyte and four peralkaline rhyolites from the Greater Olkaria Volcanic Complex, Kenya Rift Valley, Africa. Abundances (in ppm) are: sanidine 0.45–0.61; fayalite 4.8–11.7; hedenbergite 5.1–9.0; titanomagnetite 2.7; ilmenite 0.48; amphibole 8.3–8.9; biotite 7.0; chevkinite-(Ce) 309; trachyte glass 3.0; rhyolitic glasses 2.3–3.9. These values are generally greater than those recorded for silicic rocks in the literature, whilst the chevkinite-(Ce) value is the largest yet found in a magmatic mineral. Apparent partition coefficients range from 0.15–0.26 in sanidine to 124 in chevkinite-(Ce). Those for fayalite and hedenbergite increase with whole-rock peralkalinity and Fe content. The possibility of a role for accessory phases in influencing Ge distribution in rock-forming minerals is also raised.