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Title: Anisotropic Elastic Behaviour and Structural Evolution of Zeolite Phillipsite at High Pressure: A Synchrotron Powder Diffraction Study

Abstract

The high-pressure (HP) elastic behavior and the P-induced evolution of a natural zeolite phillipsite, K{sub 2}Ca{sub n}Na{sub 2-n}Al{sub 4+n}Si{sub 12-n}O{sub 32}{center_dot}12H{sub 2}O (with n {<=} 2) [a = 9.9291(3), b = 14.2621(6), c = 8.6920(5) {angstrom}, {beta} = 124.592(3){sup o}, space group P2{sub 1}lm], has been investigated by in situ synchrotron X-ray powder diffraction up to 3.64 GPa using a diamond anvil cell and a nominally penetrating hydrous P-transmitting medium. No phase transition has been observed within the P-range investigated. Axial and volume bulk moduli have been calculated using a truncated second-order Birch-Murnaghan Equation-of-State. The refined elastic parameters are V{sub 0} = 1013.3(1) {angstrom}{sup 3}, K{sub 0} = 67(2) GPa[{beta} = 0.0149(5) GPa{sup -1}] for the unit-cell volume; a{sub 0} = 9.9290(7) {angstrom}, K(a) = 69(2) GPa [{beta}(a) = 0.0048(2) GPa{sup -1}] for the a-axis; b{sub 0} = 14.262(2) {angstrom}, K(b) = 49(2) GPa [{beta}(b) = 0.0068(3) GPa{sup -1}] for the b-axis and c{sub 0} = 8.691(1) {angstrom}, K(c) = 111(3) GPa [{beta}(c) = 0.00300(8) GPa{sup -1}] for the c-axis, with K(a):K(b):K(c) = 1.41:1:2.26. The magnitude of the principal unit-strain coefficients, between 0.0001 GPa and 3.64 GPa, were calculated. The unit-strain ellipsoid is oriented with {epsilon}{sub 1}{parallel}b, {epsilon}{sub 2} andmore » {epsilon}{sub 3} lying on the (0 1 0) plane with {epsilon}{sub 3} {angle} a = 115.1(3){sup o} and |{epsilon}{sub 1}|>|{epsilon}{sub 2}|>|{epsilon}{sub 3}||. The structural refinements performed at high-P allow to explain the reasons of the elastic anisotropy. The cooperative rotation of the tetrahedra increase the ellipticity of the channel systems, maintaining the original elliptical configuration (without any 'inversion' in ellipticity).« less

Authors:
;
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL) National Synchrotron Light Source
Sponsoring Org.:
Doe - Office Of Science
OSTI Identifier:
929884
Report Number(s):
BNL-80459-2008-JA
TRN: US0806667
DOE Contract Number:
DE-AC02-98CH10886
Resource Type:
Journal Article
Resource Relation:
Journal Name: Microporous and Mesoporous Materials; Journal Volume: 105; Journal Issue: 3
Country of Publication:
United States
Language:
English
Subject:
43 PARTICLE ACCELERATORS; ANISOTROPY; DIAMONDS; DIFFRACTION; ELLIPTICAL CONFIGURATION; POWDERS; PRESSURE RANGE MEGA PA 10-100; ROTATION; SPACE GROUPS; SYNCHROTRON RADIATION; X-RAY DIFFRACTION; ZEOLITES; national synchrotron light source

Citation Formats

Gatta,G., and Lee, Y. Anisotropic Elastic Behaviour and Structural Evolution of Zeolite Phillipsite at High Pressure: A Synchrotron Powder Diffraction Study. United States: N. p., 2007. Web. doi:10.1016/j.micromeso.2007.01.031.
Gatta,G., & Lee, Y. Anisotropic Elastic Behaviour and Structural Evolution of Zeolite Phillipsite at High Pressure: A Synchrotron Powder Diffraction Study. United States. doi:10.1016/j.micromeso.2007.01.031.
Gatta,G., and Lee, Y. Mon . "Anisotropic Elastic Behaviour and Structural Evolution of Zeolite Phillipsite at High Pressure: A Synchrotron Powder Diffraction Study". United States. doi:10.1016/j.micromeso.2007.01.031.
@article{osti_929884,
title = {Anisotropic Elastic Behaviour and Structural Evolution of Zeolite Phillipsite at High Pressure: A Synchrotron Powder Diffraction Study},
author = {Gatta,G. and Lee, Y.},
abstractNote = {The high-pressure (HP) elastic behavior and the P-induced evolution of a natural zeolite phillipsite, K{sub 2}Ca{sub n}Na{sub 2-n}Al{sub 4+n}Si{sub 12-n}O{sub 32}{center_dot}12H{sub 2}O (with n {<=} 2) [a = 9.9291(3), b = 14.2621(6), c = 8.6920(5) {angstrom}, {beta} = 124.592(3){sup o}, space group P2{sub 1}lm], has been investigated by in situ synchrotron X-ray powder diffraction up to 3.64 GPa using a diamond anvil cell and a nominally penetrating hydrous P-transmitting medium. No phase transition has been observed within the P-range investigated. Axial and volume bulk moduli have been calculated using a truncated second-order Birch-Murnaghan Equation-of-State. The refined elastic parameters are V{sub 0} = 1013.3(1) {angstrom}{sup 3}, K{sub 0} = 67(2) GPa[{beta} = 0.0149(5) GPa{sup -1}] for the unit-cell volume; a{sub 0} = 9.9290(7) {angstrom}, K(a) = 69(2) GPa [{beta}(a) = 0.0048(2) GPa{sup -1}] for the a-axis; b{sub 0} = 14.262(2) {angstrom}, K(b) = 49(2) GPa [{beta}(b) = 0.0068(3) GPa{sup -1}] for the b-axis and c{sub 0} = 8.691(1) {angstrom}, K(c) = 111(3) GPa [{beta}(c) = 0.00300(8) GPa{sup -1}] for the c-axis, with K(a):K(b):K(c) = 1.41:1:2.26. The magnitude of the principal unit-strain coefficients, between 0.0001 GPa and 3.64 GPa, were calculated. The unit-strain ellipsoid is oriented with {epsilon}{sub 1}{parallel}b, {epsilon}{sub 2} and {epsilon}{sub 3} lying on the (0 1 0) plane with {epsilon}{sub 3} {angle} a = 115.1(3){sup o} and |{epsilon}{sub 1}|>|{epsilon}{sub 2}|>|{epsilon}{sub 3}||. The structural refinements performed at high-P allow to explain the reasons of the elastic anisotropy. The cooperative rotation of the tetrahedra increase the ellipticity of the channel systems, maintaining the original elliptical configuration (without any 'inversion' in ellipticity).},
doi = {10.1016/j.micromeso.2007.01.031},
journal = {Microporous and Mesoporous Materials},
number = 3,
volume = 105,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}