Structural regularities in 2M1 dioctahedral micas: The structure modeling approach
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Bella B. Zviagina
und
Victor A. Drits
Abstract
An improved algorithm has been elaborated for computing atomic coordinates in K-dioctahedral micas-2M1 from the experimental data on cation composition and unit-cell parameters. The structure modeling procedure is based on regression equations relating the structural features and chemical composition of micas that were obtained from the analysis of published data on 27 refined structures of dioctahedral micas of various compositions including 20 K-dioctahedral micas-2M1, 3 paragonites-2M1, 2 margarites-2M1, and 2 celadonites-1M. The empirical relationships accurately describe the observed structural distortions in dioctahedral micas, such as tetrahedral tilt and rotation, tetrahedral elongation, octahedral flattening, hydroxyl depression, etc. The majority of the regressions have r2 > 0.8 and p-values <0.05, which means that the results are statistically significant. The predicted structural parameters are used to calculate the atomic coordinates for K-dioctahedral micas-2M1 with disordered distribution of tetrahedral and octahedral cations. The estimated standard deviations (e.s.d.) for modeled atomic coordinates vary for different atomic positions and range from 0.0001 to 0.003 (fractional units); the e.s.d. values for structural characteristics obtained from the calculated atomic coordinates are 0.002-0.007 Å for mean and individual tetrahedral bond and edge lengths, 0.004-0.013 Å for mean and individual octahedral bond and edge lengths, 0.013-0.015 Å for K-O distances, and 0.5° for the tetrahedral ditrigonal rotation angle. Computation of atomic coordinates for additional three dioctahedral mica-2M1 structures that were not included in the derivation of the empirical structure-composition relationships used in the algorithm yielded close agreement between the modeled and observed structural characteristics.
The structure modeling algorithm can be used as an inexpensive and express method for evaluation of fine structural features in large collections of K-dioctahedral mica samples of diverse compositions.
© 2015 by Walter de Gruyter Berlin/Boston
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Artikel in diesem Heft
- Cation ordering over short-range and long-range scales in the MgAl2O4-CuAl2O4 series
- Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part I. Flux growth and chemical characterization
- Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. Cation ordering over short-range and long-range scales
- CO2 solubility in primitive martian basalts similar to Yamato 980459, the effect of composition on CO2 solubility of basalts, and the evolution of the martian atmosphere
- New structural features of the high-pressure synthetic sheet-disilicate Phase-X, K(2–x)Mg2Si2O7Hx
- Crystal structure refinements of borate dimorphs inderite and kurnakovite using 11B and 25Mg nuclear magnetic resonance and DFT calculations
- Hydrogen-bond system and dehydration behavior of the natural zeolite parthéite
- In situ dehydration behavior of zeolite-like cavansite: A single-crystal X-ray study
- LREE-redistribution among fluorapatite, monazite, and allanite at high pressures and temperatures
- A single-crystal neutron diffraction study of hambergite, Be2BO3(OH,F)
- Analyzing water contents in unexposed glass inclusions in quartz crystals
- The atomic structure of deuterated boyleite ZnSO4·4D2O, ilesite MnSO4·4D2O, and bianchite ZnSO4·6D2O
- Synthesis and crystal chemistry of Fe3+-bearing (Mg,Fe3+)(Si,Fe3+)O3 perovskite
- Mixed-layered structure formation during trans-vacant Al-rich illite partial dehydroxylation
- Structural regularities in 2M1 dioctahedral micas: The structure modeling approach
- Incorporation of Fe and Al in MgSiO3 perovskite: An investigation by 27Al and 29Si NMR spectroscopy
- In situ high-temperature Raman and FTIR spectroscopy of the phase transformation of lizardite
- Packing systematics and structural relationships of the new copper molybdate markascherite and related minerals
- On the origin of sellaite (MgF2)-rich deposits in Mg-poor environments
- Edgrewite Ca9(SiO4)4F2-hydroxyledgrewite Ca9(SiO4)4(OH)2, a new series of calcium humite-group minerals from altered xenoliths in the ignimbrite of Upper Chegem caldera, Northern Caucasus, Kabardino-Balkaria, Russia
- Whelanite, Cu2Ca6[Si6O17(OH)](CO3)(OH)3(H2O)2, an (old) new mineral from the Bawana mine, Milford, Utah
- 2M1-phlogopite from Black Hills (South Australia): The first case of configurational polytype in micas
- Oxy-chromium-dravite, NaCr3(Cr4Mg2)(Si6O18)(BO3)3(OH)3O, a new mineral species of the tourmaline supergroup
- First-principles study of self-diffusion and viscous flow in diopside (CaMgSi2O6) liquid
- Browneite, MnS, a new sphalerite-group mineral from the Zakłodzie meteorite
- Mineralogical variation of silica induced by Al and Na in hydrothermal solutions
