High-pressure single-crystal X-ray and powder neutron study of F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
-
Alexandra Friedrich
,
George A. Lager
Abstract
The crystal structure of a natural F-bearing chondrodite [Mg4.64Fe0.28Mn0.014Ti0.023(Si1.01O4)2F1.16OH0.84; a = 4.7328(1), b = 10.2749(2), c = 7.8756(1) Å, a = 109.065(1)∞; space group P21/b (a unique)] from the Tilly Foster mine (Brewster, New York) and the structure of a deuterated synthetic analogue [Mg5(SiO4)2F1.10OD0.90] were refined at high pressure using single-crystal X-ray and time-of-flight neutron powder diffraction data, respectively. The isothermal equation of state was determined from single-crystal high-precision X-ray diffraction measurements of unit-cell parameters as a function of pressure up to 9.63(1) GPa. A third-order Birch-Murnaghan equation-of-state fit to pressurevolume data results in V0 = 362.00(2) Å3, K0,T = 117.0(4) GPa and KT' = 5.6(1). The larger value of K0,T relative to that determined for the OH end-member confirms that F makes the chondrodite structure less compressible. The axial compressibilities behave anisotropically with fitted parameters a0 = 4.73282(9) Å, K(a)0 = 458(3) GPa, and K(a)' = 28.9(9); b0 = 10.2759(3) Å, K(b)0 = 298(1) GPa, and K(b)' = 13.4(4); c0 = 7.8759(2) Å, K(c)0 = 316(2) GPa, and K(c)' = 16.7(5). X-ray structural investigations at 0.0001, 4.952(7), and 9.550(7) GPa in a diamond-anvil cell reveal a complex compression mechanism. The greatest changes with pressure occur in the M2 octahedra, which are located at the flexion points of the octahedral chain. These octahedra have the longest bonds at ambient conditions due to cation-cation repulsion, which displaces the cation from the centroid of the octahedron. The application of pressure overcomes the effect of cation-cation repulsion inducing a strong bond-length compression. The neutron powder data were collected at 0.0001, 1.26(1), 2.89(2), 3.87(1), 5.27(2), and 7.04(2) GPa in the Paris-Edinburgh cell using a new gasket design and a fluid pressure medium. Changes in the O-D···O/F hydrogen bond geometry with pressure can be interpreted in terms of a rotation of the OD vector and a reduction in the degree of static disorder associated with the hydrogen bond acceptor/donor site. These new crystallographic data are discussed in terms of corresponding spectroscopic measurements reported recently in the literature
© 2015 by Walter de Gruyter Berlin/Boston
Articles in the same Issue
- Thermal equations of state for B1 and B2 KCl
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Articles in the same Issue
- Thermal equations of state for B1 and B2 KCl
- Determination of molar absorptivities for infrared absorption bands of H2O in andesitic glasses
- H2O activity in H2O-N2 fluids at high pressure and temperature measured by the brucitepericlase equilibrium
- Kinetics of iron oxidation-reduction in hydrous silicic melts
- Kinetics of cation ordering in synthetic MgAl2O4 spinel
- Structural properties and heat-induced oxidation-dehydrogenation of manganoan ilvaite from Perda Niedda mine, Sardinia, Italy
- Ultrahigh-pressure metamorphism in western Tianshan, China: Part I. Evidence from inclusions of coesite pseudomorphs in garnet and from quartz exsolution lamellae in omphacite in eclogites
- Ultra-high pressure metamorphism in western Tianshan, China: Part II. Evidence from magnesite in eclogite
- Discovery of clinoenstatite in garnet pyroxenites from the Dabie-Sulu ultrahigh-pressure terrane, east-central China
- Ultrahigh-pressure (UHP) low-Al titanites from carbonate-bearing rocks in Dabieshan- Sulu UHP terrane, eastern China
- Metamictization and recrystallization of titanite: An infrared spectroscopic study
- Fine structure of infrared OH-stretching bands in natural and heat-treated amphiboles of the tremolite-ferro-actinolite series
- Correlation between OH concentration and oxygen isotope diffusion rate in diopsides from the Adirondack Mountains, New York
- The substitution Fe3+-Al and the isosymmetric displacive phase transition in synthetic zoisite: A powder X-ray and infrared spectroscopy study
- In situ X-ray observation of the reaction dolomite = aragonite + magnesite at 900–1300 K
- High-pressure single-crystal X-ray and powder neutron study of F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
- Quantitative characterization of biotic iron oxides by analytical electron microscopy
- Synthesis and NMR characterization (1H and 31P MAS) of the fluorine-free hydroxylapatite–britholite-(Y) series
- Quantum mechanical calculations of dioctahedral 2:1 phyllosilicates: Effect of octahedral cation distributions in pyrophyllite, illite, and smectite
- The nature of disorder in montmorillonite by simulation of X-ray powder patterns
- Ferripedrizite, a new monoclinic BLi amphibole end-member from the Eastern Pedriza Massif, Sierra de Guadarrama, Spain, and a restatement of the nomenclature of Mg-Fe-Mn-Li amphiboles
- Description and crystal structure of vajdakite, [(Mo6+O2)2(H2O)2 As3+ 2O5]·H2O—A new mineral from Jáchymov, Czech Republic
- Some remarks on fission-track observational biases and crystallographic orientation effects
- Surface reconstruction and As-polymerization at fractured loellingite (FeAs2) surfaces
- The strength of moissanite
- Diamond formation through carbonate-silicate interaction
- Anisotropic Fe-Mg diffusion in biotite
- Characterization of a high-pressure phase of silica from the Martian meteorite Shergotty
