Recent advances in computer simulation at the atomic scale have made it possible to probe the structure and behaviour of the cores of dislocations in minerals. Such simulation offers the possibility to understand and predict the dislocation-mediated properties of minerals such as mechanisms of plastic deformation, pipe diffusion and crystal growth. In this review the three major methods available for the simulation of dislocation cores are described and compared. The methods are: (1) cluster-based models which combine continuum elastic theory of the extended crystal with an atomistic model of the core; (2) dipole models which seek to cancel the long-range elastic displacement caused by the dislocation by arranging for the simulation to contain several dislocations with zero net Burgers vector, thus allowing a fully periodic super-cell calculation; and (3) the Peierls-Nabarro approach which attempts to recast the problem so that it can be solved using only continuum-based methods, but parameterizes the model using results from atomic-scale calculations. The strengths of these methods are compared and illustrated by some of the recent studies of dislocations in mantle silicate minerals. Some of the unresolved problems in the field are discussed.

The change in chemical composition trend of magmatic nepheline through magma evolution has been characterized from the alkaline series of the Messum complex in which nepheline occurs in a succession of different mineral parageneses from mafic-rich (theralites) to strongly evolved felsic-rich rock types (nepheline syenites). The nepheline compositions are dependent on those of coexisting feldspar(s). They record an evolution parallel to that of the melt schematized according to experimental phase diagrams, from initially Ca-rich compositions in equilibrium with calcic plagioclase towards increasingly Ca-poor, Na-rich and Si-rich compositions. The K contents show a maximum that corresponds to the appearance of alkali feldspar in the parageneses. This evolution is qualitatively preserved in spite of the low-T Na/K re-equilibration typical of plutonic nephelines. Although a slight increase in the silica content of nepheline is consistent with the experimentally defined magmatic trend, several high-silica nephelines from the Messum rocks as well as from other reported occurrences, cannot be reconciled with the experimental data. The nepheline solid-solution model available suggests that such ‘abnormal’ compositions might be related to different crystallization mechanisms between natural nephelines and some synthetic analogues.

Syntheses for the three members of the copper hydroxyl nitrate family – the polymorphs rouaite and gerhardtite, and likasite – are presented along with powder diffraction data and unit-cell parameters. The solubilities, determined in 0.05 M KNO3 solution after equilibration at 25°C for 10 days were used to calculate activity-based solubility product constants. The Gibbs energies of formation, obtained from the solubility products, are –653.2±0.7 kJ/mol, –655.1±1.2 kJ/mol and –1506.4±1.1 kJ/mol, for rouaite, gerhardtite, and likasite (Cu3NO3(OH)5·2H2O), respectively. The values for the polymorphs rouaite and gerhardtite validate the observations of Oswald that gerhardtite is the most stable polymorph at room temperature and that the preparation of predominantly rouaite in syntheses carried out at room temperature must be due to the metastability and low rate of conversion to the more stable gerhardtite.

Noonkanbahite, ideally BaKNaTi2(Si4O12)O2, is described as a new mineral species. At Liley [Löhley], Eifel Mountains, Germany (the holotype locality), it occurs as sprays of prismatic crystals (up to 8 mm) or single prismatic crystals (up to 4 mm) on walls of cavities in alkaline igneous rocks. At Murun, Siberia, Russia, noonkanbahite forms coarse lamellar crystals up to 0.05 cm × 0.7 cm × 1.5 cm embedded in kalsilite syenite. Noonkanbahite is brittle, H = 6, Dobs. = 3.39(1), Dcalc. = 3.49 g/cm3, has a vitreous lustre and does not fluoresce in ultraviolet light. It has poor cleavage on {010} and {100} and weak parting on {011}. Noonkanbahite is biaxial positive with 2Vobs. = 75(2)°, 2Vcalc. = 72.7(9)°, α 1.730(5), β 1.740(5) and γ 1.765(5), dispersion is medium, r < v. In transmitted plane-polarized light, noonkanbahite is strongly pleochroic, with X colourless, Y yellowish, Z straw-yellow; X = a, Y = b, Z = c. Noonkanbahite is orthorhombic, space group Imma, a = 8.0884(4), b = 10.4970(5), c = 13.9372(6) Å, V = 1183.3(1) Å3, Z = 4. The strongest ten X-ray diffraction lines in the powder pattern [d in Å (I)(hkl)] are: 2.907(100)(222), 8.353(50)(001), 3.196(50)(220), 2.097(50)(242), 2.241(40)(215), 2.179(40)(035), 3.377(30)(031), 2.694(30)(015), 2.304(30)(233), and 1.564(30)(064). Electron microprobe analysis gives SiO2 37.82, TiO2 15.54, ZrO2 0.42, Nb2O5 3.18, Al2O3 0.17, Fe2O3 (recalculated from FeO) 5.63, MnO 0.32, MgO 0.53, BaO 20.60, CaO 1.36, K2O 5.32, Na2O 6.14, F 0.78, H2O 0.58, sum 98.39 wt.%, (H2O determined by SIMS). The formula unit, calculated on the basis of 14 anions (O+OH+F), is (Ba0.85K0.13)Σ0.98(K0.59Na0.26Ca0.15)Σ1.00Na(Ti1.23Fe0.453+Nb0.15Mg0.08Mn0.03Zr0.02Al0.01)Σ1.97 (Si3.99Al0.01O12)(O1.33OH0.41F0.26)Σ2.00, Z = 4.

The crystal structure was refined to R1 = 2.8% for 970 unique (F0 > 4σF) reflections collected on a Bruker single-crystal P4 diffractometer with a CCD detector and MoKα X-radiation. The crystal structure of noonkanbahite is isostructural with that of batisite, ideally BaNa2Ti2(Si4O12)O2, and scherbakovite, ideally K2NaTi2(Si4O12)O(OH). There are two octahedrally coordinated sites, M(1) and M(2), occupied by (Ti1.23Fe0.453+Nb0.15Mg0.08Mn0.03Zr0.02Al0.01), ideally Ti2 a.p.f.u. There are three interstitial A sites, [9]A(1), [8]A(2) and [6]A(3), occupied by Ba, K and Na, respectively. Si tetrahedra and M octahedra form a framework with interstitial cages occupied by Ba, K and Na atoms at the A sites. Noonkanbahite, BaKNaTi2(Si4O12)O2, is a K analogue of batisite, BaNa2Ti2(Si4O12)O2, and a Ba analogue of shcherbakovite, K2NaTi2(Si4O12)O(OH).

Metastable authigenic 1M illite from shale of diagenetic grade has been studied using a high-resolution transmission electron microscope (HRTEM) equipped with energy-dispersive spectrometer, X-ray diffraction, and scanning electron microscope. The illite occurs as deformed flakes deficient in interlayer K+ cations with 0.6 per half cell, and with abnormally high Al in both octahedral and tetrahedral sites. Complex structural adjustments reflecting the unusual chemical composition are observed in images of illite at near-atomic resolution. Different distances and directions of intralayer shift between the upper tetrahedral sheet and the lower tetrahedral sheet within 2:1 layers are found in this sample. Intralayer undershift structure coupled with interlayer displacement is found in a 1M illite crystal, and intralayer overshift structure coupled with no interlayer displacement is found in a 1M domain of a larger crystal. Two tetrahedral sheets across the interlayer region sometimes deviate from ideal positions causing interlayer displacement. Two pyrophyllite layers are found overlying a stack of ordered 1M illite layers, and are overlain by illite layers with anomalous interlayer offsets. This offset is considered to result from an increase in the lateral dimensions of the tetrahedral sheet due to anomalous high Al content. Our observation of intralayer and interlayer deficiencies indicate that authigenic illite that crystallized in the early stage of diagenesis at low temperatures tends to give rise to heterogeneous, disordered, and metastable structures.

Kurilite, with the simplified formula, Ag8Te3Se, is a new mineral from the Prasolovskoe epithermal Au-Ag deposit, Kunashir Island, Kuril arc, Russian Federation. It occurs as aggregates up to 2 mm in size, composed of brittle xenomorphic grains, up to several μm in size, in quartz, associated with tetrahedrite, hessite, sylvanite and petzite. Kurilite is opaque, grey, with a metallic lustre and a black streak. Under plane-polarized light, kurilite is white with no observed bireflectance, cleavage, or parting observed. Under crossed polars it appears isotropic without internal reflections. Reflectance values in air and in oil, are tabulated. It has a mean VHN (25 g load) of 99.9 kg/mm2 which equates roughly to a Mohs hardness of 3. Electron microprobe analyses yield a mean composition of Ag 63.71, Au 0.29, Te 29.48, Se 5.04, S 0.07, total 98.71 wt.%. The empirical formula (based on 12 atoms) is (Ag7.97Au0.02)Σ7.99Te3.00(Se0.86Te0.12S0.03)Σ1.01. The calculated density is 7.799 g/cm3 (based on the empirical formula and unit-cell parameters refined from single-crystal data). Kurilite is rhombohedral, R3 or , a 15.80(1), c 19.57(6) Å, V 4231(12)Å3, c:a 1.2386, Z = 15. Its crystal structure remains unsolved. The seven strongest lines of the X-ray powder-diffraction pattern [d in Å (I)(hkl)] are: 3.727(20)(131), 2.996(50)(232), 2.510(30)(226,422), 2.201(100)(128,416,342), 2.152(20)(603), 2.079(30)(253), 2.046(20)(336,434). The mineral is named after the locality.

Bendadaite, ideally Fe2+Fe23+ (AsO4)2(OH)2·4H2O, is a new member of the arthurite group. It was found as a weathering product of arsenopyrite on a single hand specimen from the phosphate pegmatite Bendada, central Portugal (type locality). Co-type locality is the granite pegmatite of Lavra do Almerindo (Almerindo mine), Linópolis, Divino das Laranjeiras county, Minas Gerais, Brazil. Further localities are the Veta Negra mine, Copiapó province, Chile; Oumlil-East, Bou Azzer district, Morocco; and Pira Inferida yard, Fenugu Sibiri mine, Gonnosfanadiga, Medio Campidano Province, Sardinia, Italy.

Type bendadaite occurs as blackish green to dark brownish tufts (<0.1 mm long) and flattened radiating aggregates, in intimate association with an intermediate member of the scorodite–mansfieldite series. It is monoclinic, space group P21/c, with a = 10.239(3) Å, b = 9.713(2) Å, c = 5.552(2) Å, β = 94.11(2)°, V = 550.7(2) Å3, Z = 2. Electron-microprobe analysis yielded (wt.%): CaO 0.04, MnO 0.03, CuO 0.06, ZnO 0.04, Fe2O3 (total) 43.92, Al2O3 1.15, SnO2 0.10, As2O5 43.27, P2O5 1.86, SO3 0.03. The empirical formula is (Fe2+0.52Fe3+0.32☐0.16)Σ1.00(Fe3+1.89Al0.11)Σ2.00(As1.87P0.13)Σ2.00O8(OH)2.00·4H2O based on 2(As,P) and assuming ideal 8O, 2(OH), 4H2O and complete occupancy of the ferric iron site by Fe3+ and Al. Optically, bendadaite is biaxial, positive, 2Vest. = 85±4°, 2Vcalc. = 88°, with α 1.734(3), β 1.759(3), γ 1.787(4). Pleochroism is medium strong: X pale reddish brown, Y yellowish brown, Z dark yellowish brown; absorption Z > Y > X, optical dispersion weak, r > v. Optical axis plane is parallel to (010), with X approximately parallel to a and Z nearly parallel to c. Bendadaite has vitreous to sub-adamantine luster, is translucent and non-fluorescent. It is brittle, shows irregular fracture and a good cleavage parallel to {010}. Dmeas. 3.15±0.10 g/cm3, Dcalc. 3.193 g/cm3 (for the empirical formula). The five strongest powder diffraction lines [d in Å (I)(hkl)] are 10.22 (10)(100), 7.036 (8)(110), 4.250 (5)(111), 2.865 (4)(), 4.833 (3)(020,011). The d spacings are very similar to those of its Zn analogue, ojuelaite. The crystal structure of bendadaite was solved and refined using a crystal from the co-type locality with the composition (Fe2+0.95☐0.05)Σ1.00(Fe3+1.80Al0.20)Σ2.00(As1.48P0.52)Σ2.00O8(OH)2·4H2O (R = 1.6%), and confirms an arthurite-type atomic arrangement.

The crystal structure of H3O+-exchanged pharmacosiderite (pharmacosiderite is KFe4(AsO4)3(OH)4·nH2O, sensu stricto) has been determined by single-crystal X-ray diffraction and refined to R1 = 0.0418. H3O+-exchanged pharmacosiderite, (H3O+)Fe4(AsO4)3(OH)4·4.5H2O, is cubic, space group Pm, with a = 7.982(9) Å, V = 508.5(9) Å3 and Z = 1. The structure broadly conforms to that of the general pharmacosiderite structure type, with the hydronium ion generated by partial protonation of a site corresponding to a molecule of water of crystallization and its symmetry-related equivalents. In addition, the structure of a “pharmacosiderite” from Cornwall, United Kingdom, in which no alkali metals could be detected, has been re-evaluated and found to be consistent with that of the H3O+- exchanged structure. Its composition is (H3O+)Fe4(AsO4)3(OH)4·4H2O, with the partially occupied water found for the exchanged structure at (½, ½, ½) being absent in this case.

Electron backscatter diffraction (EBSD) analysis of monazite requires a comparison of empirically collected electron backscatter patterns (EBSPs) with theoretical diffraction data, or ‘match units’, derived from known crystallographic parameters. Published crystallographic data derived from compositionally varying natural and synthetic monazite are used to calculate ten different match units for monazite. These match units are used to systematically index EBSPs obtained from four natural monazite samples with different compositions. Analyses of EBSD data, derived from the indexing of five and six diffraction bands using each of the ten match units for 10,000 EBSPs from each of the four samples, indicate a large variation in the ability of the different match units to correctly index the different natural samples. However, the use of match units derived from either synthetic Gd or Eu monazite crystallographic data yield good results for three of the four analysed monazites. Comparison of sample composition with published monazite compositions indicates that these match units are likely to yield good results for the EBSD analysis of metamorphic monazite. The results provide a clear strategy for optimizing the acquisition and analysis of EBSD data from monazite but also indicate the need for the collection of new crystallographic structure data and the subsequent generation of more appropriate match units for natural monazite.

The temperature (T) and pressure (P) dependence of dielectric and conductivity properties of natural leucite were determined using complex impedance spectroscopy at frequencies from 103 to 106 Hz. Experiments were carried out in a Walker multi-anvil cell at 1 atm and P from 2.5 to 6 GPa and at T from 350 to 800°C. At pressure >6 GPa and temperature >790°C the leucite broke down to kalsilite+sanidine and dielectric properties for this phase assemblage are given at 6.0–7.0 GPa and T to 1050°C.

Leucite conductivity increases with increasing T and decreases with increasing P reflecting their different effects on migration of K cations within the channels in the leucite aluminosilicate framework. Activation energies for K+ migration in leucite increase with increasing pressure (0.74–0.97 eV; 70.0–93.2 kJ/mol) and activation volumes for leucite increase with increasing T (6.42–9.51 cm3/mol; 400–700°C). The latter data provide model K+ cation diameters increasing from 2.7 Å at 400°C to 3.2 Å at 700°C. These values are consistent with the earlier suggestion of Palmer and Salje that the ionic mobility mechanism consists of diffusion along <110> rather than along the main channels parallel to <111>.

Fluoroleakeite, NaNa2(Mg2Fe3+2Li)Si8O22F2 is a new mineral of the amphibole group from the Verkhnee Espe deposit, Akjailyautas mountains, eastern Kazakhstan district, Kazakhstan. The granites and their host rocks have been intensely reworked by post-magmatic and host-rock fluids, resulting in intense recrystallization, enrichment in F, Li and rare elements, and replacement of primary biotite and sodic-calcic amphiboles by Li-bearing riebeckite, aegirine, astrophyllite and other sodic minerals including fluoroleakeite. Crystals are prismatic parallel to [001] with {100} and {110} faces and cleavage surfaces, and the prism direction is terminated by irregular fractures. Grains are up to 3 mm long, and occur as isolated crystals, as small aggregates, and as inclusions in cámaraite. Crystals are black with a very pale grey to colourless streak. Fluoroleakeite is brittle, has a Mohs hardness of 6 and a splintery fracture; it is non-fluorescent with perfect {110} cleavage, no observable parting, and has a calculated density of 3.245 g cm–3. In plane-polarized light, it is pleochroic, X = pale grey-green, Y = medium grey, Z = grey-brown; X^a = 14.1° (in β obtuse), Y ‖ b, Z^c = 75.9° (in β acute). Fluoroleakeite is biaxial negative, α = 1.663(2), β = 1.673(2), γ = 1.680(2); 2Vobs = 80.9(6)°, 2Vcalc = 79.4°

Fluoro-leakeite is monoclinic, space group C2/m, a = 9.8927(3), b = 17.9257(6), c = 5.2969(2) Å, β = 103.990(1)°, V = 905.7(1) Å3, Z = 2. The strongest ten X-ray diffraction lines in the powder pattern are [d in Å(I)(hkl)]: 2.718(100)(151), 8.434(40)(110), 4.464(30)(021), 3.405(30)(131), 3.137(20)(310), 2.541(20)(), 2.166(20)(261), 2.325(15)(), 2.275(15)() and 2.806(10)(330). Analysis by a combination of electron microprobe and crystal-structure refinement gives SiO2 53.34, Al2O3 0.62, TiO2 1.27, V2O3 0.05, Fe2O3 15.10, FeO 6.00, MnO 2.04, ZnO 0.18, MgO 6.40, CaO 0.13, Na2O 9.08, K2O 1.98, Li2O 1.10, F 3.33, H2Ocalc 0.16, sum 99.39 wt.%. The formula unit, calculated on the basis of 23 O, is A(Na0.64K0.38)(Na1.98Ca0.02)(Li0.66Mg1.42Fe0.752+Mn0.262+Zn0.02Fe1.693+V0.013+Ti0.144+Al0.03) (Si7.93Al0.07)O22(F1.57OH0.16O0.27). Crystal-structure refinement shows Li to be completely ordered at the M(3) site. Fluoroleakeite, ideally NaNa2(Mg2Fe23+Li)Si8O22F2, is related to end-member leakeite, NaNa2(Mg2Fe23+Li)Si8O22(OH)2 by the substitution F → (OH).

The Mineralogical Society of Great Britain & Ireland has published two full-colour posters describing the feldspar minerals, designed primarily for student use. They may be downloaded free of charge by all from http://www.minersoc.org/pages/education/edu.html and are designed to be printed at A3 size, although they are legible at A4 and in greyscale. Sheet 1 deals with nomenclature, crystal structure and phase relationships, while Sheet 2 covers phase behaviour. For brevity no sources are given on the posters, and these are provided in the present article, together with supporting notes and suggested reading on the more complex topics.

The structural modifications with temperature of libethenite, Cu2(PO4)(OH), were determined by single-crystal X-ray diffraction up to dehydration and consequent decomposition of the crystal under investigation. In the temperature range 25–475°C, libethenite shows positive and linear expansion. The axial thermal expansion coefficients, determined over this temperature range, are: αa = 6.6(1)·10–6 K–1, αb = 1.21(2)·10–5 K–1, αc = 9.0(2)·10–6 K–1, αv = 2.78(3)·10–5 K–1. Axial expansion is then anisotropic with αa:αb:αc = 1:1.83:1.33.

Structure refinements of X-ray diffraction data collected at different temperatures allowed us to characterize the mechanisms by which the libethenite structure accommodates variations in temperature. Increasing temperature induces expansion of both Cu polyhedra and no significant variation of the PO4 tetrahedron, which acts as a rigid unit. Cu(1) octahedra expand mostly as a consequence of the increase of the axial bonds, and become more distorted. Starting from T = 500°C, precursor signs of incoming dehydration are visible: two adjacent OH groups approach each other and cause dramatic changes in the whole structure. Concomitantly, the libethenite crystal begins to deteriorate and, at T = 600°C, broad and weak diffraction effects of polycrystalline material are observed.

The crystal structure of zigrasite, ideally MgZr(PO4)2(H2O)4, a 5.3049(2), b 9.3372(4), c 9.6282(5) Å, α 97.348(1)°, β 91.534(1)°, γ 90.512(4)°, V 472.79(5) Å3, Z = 2, triclinic, P1, Dcalc. 2.66 g.cm–3, from the giant 1972 pocket at Newry, Oxford County, Maine, USA, has been solved and refined to R1 3.75% on the basis of 2623 unique reflections (Fo > 4σF). There are two P sites, each of which is solely occupied by P with <P–O> distances of 1.532 and 1.533 Å, respectively. There are two Mg sites, both of which are occupied by Mg and are octahedrally coordinated two O anions and four (H2O) groups with <Mg–O> distances of 2.064 and 2.075 Å, respectively. There is one Zr site, occupied by Zr and octahedrally coordinated by six O anions with a <Zr–O> distance of 2.065 Å . The (ZrO6) octahedron shares corners with six (PO4) tetrahedra, forminga [Zr(PO4)2] sheet parallel to (001). These sheets are stacked in the c direction and linked by (MgO2(H2O)4) octahedra that share O atoms with the (PO4) groups. The structure is formally a heteropolyhedral framework structure, but the linkage is weaker in the c direction, accounting for the marked (001) cleavage.