Anisotropic elastic behaviour and structural evolution of zeolite phillipsite at high pressure: A synchrotron powder diffraction study

G. Diego Gatta; Yongjae Lee

doi:10.1016/j.micromeso.2007.01.031

Anisotropic elastic behaviour and structural evolution of zeolite phillipsite at high pressure: A synchrotron powder diffraction study

G. Diego Gatta, Yongjae Lee

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Abstract

The high-pressure (HP) elastic behaviour and the P-induced structural evolution of a natural zeolite phillipsite, K₂Ca_nNa_2-nAl_4+nSi_12-nO₃₂ · 12H₂O (with n ≤ 2) [a = 9.9291(3), b = 14.2621(6), c = 8.6920(5) Å, β = 124.592(3)°, space group P2₁/m], 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: V₀ = 1013.3(1) Å³, K₀ = 67(2) GPa [β = 0.0149(5) GPa^-1] for the unit-cell volume; a₀ = 9.9290(7) Å, K(a) = 69(2) GPa [β(a) = 0.0048(2) GPa^-1] for the a-axis; b₀ = 14.262(2) Å, K(b) = 49(2) GPa [β(b) = 0.0068(3) GPa^-1] for the b-axis and c₀ = 8.691(1) Å, K(c) = 111(3) GPa [β(c) = 0.00300(8) GPa^-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 ε₁∥b, ε₂ and ε₃ lying on the (0 1 0) plane with ε₃∠a = 115.1(3)° and {divides}ε₁{divides} > {divides}ε₂{divides} > {divides}ε₃{divides}. 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).

Original language	English
Pages (from-to)	239-250
Number of pages	12
Journal	Microporous and Mesoporous Materials
Volume	105
Issue number	3
DOIs	https://doi.org/10.1016/j.micromeso.2007.01.031
Publication status	Published - 2007 Oct 1

Bibliographical note

Funding Information:
This work was supported (in part) by Yonsei University Research Fund of 2005-1-0475. Research carried out (in part) at the National Synchrotron Light Source, Brookhaven National Laboratory, is supported by the US Department of Energy, Division of Materials Sciences and Division of Chemical Sciences. Two anonymous reviewers are thanked for their useful suggestions.

All Science Journal Classification (ASJC) codes

Chemistry(all)
Materials Science(all)
Condensed Matter Physics
Mechanics of Materials

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10.1016/j.micromeso.2007.01.031

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@article{afe137c2002347bea77b667063bcbd55,

title = "Anisotropic elastic behaviour and structural evolution of zeolite phillipsite at high pressure: A synchrotron powder diffraction study",

abstract = "The high-pressure (HP) elastic behaviour and the P-induced structural evolution of a natural zeolite phillipsite, K2CanNa2-nAl4+nSi12-nO32 · 12H2O (with n ≤ 2) [a = 9.9291(3), b = 14.2621(6), c = 8.6920(5) {\AA}, β = 124.592(3)°, space group P21/m], 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: V0 = 1013.3(1) {\AA}3, K0 = 67(2) GPa [β = 0.0149(5) GPa-1] for the unit-cell volume; a0 = 9.9290(7) {\AA}, K(a) = 69(2) GPa [β(a) = 0.0048(2) GPa-1] for the a-axis; b0 = 14.262(2) {\AA}, K(b) = 49(2) GPa [β(b) = 0.0068(3) GPa-1] for the b-axis and c0 = 8.691(1) {\AA}, K(c) = 111(3) GPa [β(c) = 0.00300(8) GPa-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 ε1∥b, ε2 and ε3 lying on the (0 1 0) plane with ε3∠a = 115.1(3)° and {divides}ε1{divides} > {divides}ε2{divides} > {divides}ε3{divides}. 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).",

author = "Gatta, {G. Diego} and Yongjae Lee",

note = "Funding Information: This work was supported (in part) by Yonsei University Research Fund of 2005-1-0475. Research carried out (in part) at the National Synchrotron Light Source, Brookhaven National Laboratory, is supported by the US Department of Energy, Division of Materials Sciences and Division of Chemical Sciences. Two anonymous reviewers are thanked for their useful suggestions.",

year = "2007",

month = oct,

day = "1",

doi = "10.1016/j.micromeso.2007.01.031",

language = "English",

volume = "105",

pages = "239--250",

journal = "Microporous Materials",

issn = "1387-1811",

publisher = "Elsevier",

number = "3",

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T1 - Anisotropic elastic behaviour and structural evolution of zeolite phillipsite at high pressure

T2 - A synchrotron powder diffraction study

AU - Gatta, G. Diego

AU - Lee, Yongjae

N1 - Funding Information: This work was supported (in part) by Yonsei University Research Fund of 2005-1-0475. Research carried out (in part) at the National Synchrotron Light Source, Brookhaven National Laboratory, is supported by the US Department of Energy, Division of Materials Sciences and Division of Chemical Sciences. Two anonymous reviewers are thanked for their useful suggestions.

PY - 2007/10/1

Y1 - 2007/10/1

N2 - The high-pressure (HP) elastic behaviour and the P-induced structural evolution of a natural zeolite phillipsite, K2CanNa2-nAl4+nSi12-nO32 · 12H2O (with n ≤ 2) [a = 9.9291(3), b = 14.2621(6), c = 8.6920(5) Å, β = 124.592(3)°, space group P21/m], 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: V0 = 1013.3(1) Å3, K0 = 67(2) GPa [β = 0.0149(5) GPa-1] for the unit-cell volume; a0 = 9.9290(7) Å, K(a) = 69(2) GPa [β(a) = 0.0048(2) GPa-1] for the a-axis; b0 = 14.262(2) Å, K(b) = 49(2) GPa [β(b) = 0.0068(3) GPa-1] for the b-axis and c0 = 8.691(1) Å, K(c) = 111(3) GPa [β(c) = 0.00300(8) GPa-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 ε1∥b, ε2 and ε3 lying on the (0 1 0) plane with ε3∠a = 115.1(3)° and {divides}ε1{divides} > {divides}ε2{divides} > {divides}ε3{divides}. 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).

AB - The high-pressure (HP) elastic behaviour and the P-induced structural evolution of a natural zeolite phillipsite, K2CanNa2-nAl4+nSi12-nO32 · 12H2O (with n ≤ 2) [a = 9.9291(3), b = 14.2621(6), c = 8.6920(5) Å, β = 124.592(3)°, space group P21/m], 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: V0 = 1013.3(1) Å3, K0 = 67(2) GPa [β = 0.0149(5) GPa-1] for the unit-cell volume; a0 = 9.9290(7) Å, K(a) = 69(2) GPa [β(a) = 0.0048(2) GPa-1] for the a-axis; b0 = 14.262(2) Å, K(b) = 49(2) GPa [β(b) = 0.0068(3) GPa-1] for the b-axis and c0 = 8.691(1) Å, K(c) = 111(3) GPa [β(c) = 0.00300(8) GPa-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 ε1∥b, ε2 and ε3 lying on the (0 1 0) plane with ε3∠a = 115.1(3)° and {divides}ε1{divides} > {divides}ε2{divides} > {divides}ε3{divides}. 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).

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U2 - 10.1016/j.micromeso.2007.01.031

DO - 10.1016/j.micromeso.2007.01.031

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SN - 1387-1811

VL - 105

SP - 239

EP - 250

JO - Microporous Materials

JF - Microporous Materials

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ER -

Anisotropic elastic behaviour and structural evolution of zeolite phillipsite at high pressure: A synchrotron powder diffraction study

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