Aravaite, Ba                         2                         Ca                         18                         (SiO                         4                         )                         6                         (PO                         4                         )                         3                         (CO                         3                         )F                         3                         O: modular structure and disorder of a new mineral with single and triple antiperovskite layers

Biljana Krüger; Hannes Krüger; Evgeny V. Galuskin; Irina O. Galuskina; Yevgeny Vapnik; Vincent Olieric; Anuschka Pauluhn

doi:10.1107/S2052520618012271

Aravaite, Ba ₂ Ca ₁₈ (SiO ₄ ) ₆ (PO ₄ ) ₃ (CO ₃ )F ₃ O: modular structure and disorder of a new mineral with single and triple antiperovskite layers

Biljana Krüger, Hannes Krüger, Evgeny V. Galuskin, Irina O. Galuskina, Yevgeny Vapnik, Vincent Olieric, Anuschka Pauluhn

Department of Earth and Environmental sciences

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

The crystal structure of the new mineral aravaite Ba ₂ Ca ₁₈ (SiO ₄ ) ₆ (PO ₄ ) ₃ (CO ₃ )F ₃ O [, a = 7.12550 (11), c = 66.2902 (13) Å, V = 2914.81 (8) Å ³ , Z = 3] was solved from single-crystal diffraction data, collected using synchrotron radiation at the X06DA beamline of the Swiss Light Source. The unit cell of this modular mineral contains six layers of {Ba(PO ₄ ) _1.5 (CO ₃ ) _0.5 } ^3.5− (T-layer), three triple antiperovskite layers (tAP) {(F ₂ OCa ₁₂ )(SiO ₄ ) ₄ } ⁴⁺ , and three single antiperovskite layers (sAP) {(FCa ₆ )(SiO ₄ ) ₂ } ³⁺ . The structure refinement confirms a model with a layer sequence of T–sAP–T–tAP as an average structure of this mineral. However, one-dimensional diffuse scattering observed parallel to c* implies imperfections in the stacking sequence of the average structure. Qualitative modelling of disorder confirms that the alternating sequence of T–sAP and T–tAP blocks is disturbed. The blocks occurring in this new mineral are known from other so-called hexagonal intercalated antiperovskite structures: T–sAP (stracherite and zadovite group), T–tAP (ariegilatite and nabimusaite group).

Original language	English
Pages (from-to)	492-501
Number of pages	10
Journal	Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume	74
Issue number	6
DOIs	https://doi.org/10.1107/S2052520618012271
State	Published - 1 Dec 2018

Keywords

antiperovskite layers
aravaite
diffuse scattering
disorder
modular structure

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Metals and Alloys
Materials Chemistry

Access to Document

10.1107/S2052520618012271

Cite this

Krüger, B., Krüger, H., Galuskin, E. V., Galuskina, I. O., Vapnik, Y., Olieric, V., & Pauluhn, A. (2018). Aravaite, Ba ₂ Ca ₁₈ (SiO ₄ ) ₆ (PO ₄ ) ₃ (CO ₃ )F ₃ O: modular structure and disorder of a new mineral with single and triple antiperovskite layers. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 74(6), 492-501. https://doi.org/10.1107/S2052520618012271

Krüger, Biljana ; Krüger, Hannes ; Galuskin, Evgeny V. et al. / Aravaite, Ba ₂ Ca ₁₈ (SiO ₄ ) ₆ (PO ₄ ) ₃ (CO ₃ )F ₃ O : modular structure and disorder of a new mineral with single and triple antiperovskite layers. In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2018 ; Vol. 74, No. 6. pp. 492-501.

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title = "Aravaite, Ba 2 Ca 18 (SiO 4 ) 6 (PO 4 ) 3 (CO 3 )F 3 O: modular structure and disorder of a new mineral with single and triple antiperovskite layers",

abstract = " The crystal structure of the new mineral aravaite Ba 2 Ca 18 (SiO 4 ) 6 (PO 4 ) 3 (CO 3 )F 3 O [, a = 7.12550 (11), c = 66.2902 (13) {\AA}, V = 2914.81 (8) {\AA} 3 , Z = 3] was solved from single-crystal diffraction data, collected using synchrotron radiation at the X06DA beamline of the Swiss Light Source. The unit cell of this modular mineral contains six layers of {Ba(PO 4 ) 1.5 (CO 3 ) 0.5 } 3.5− (T-layer), three triple antiperovskite layers (tAP) {(F 2 OCa 12 )(SiO 4 ) 4 } 4+ , and three single antiperovskite layers (sAP) {(FCa 6 )(SiO 4 ) 2 } 3+ . The structure refinement confirms a model with a layer sequence of T–sAP–T–tAP as an average structure of this mineral. However, one-dimensional diffuse scattering observed parallel to c* implies imperfections in the stacking sequence of the average structure. Qualitative modelling of disorder confirms that the alternating sequence of T–sAP and T–tAP blocks is disturbed. The blocks occurring in this new mineral are known from other so-called hexagonal intercalated antiperovskite structures: T–sAP (stracherite and zadovite group), T–tAP (ariegilatite and nabimusaite group).",

keywords = "antiperovskite layers, aravaite, diffuse scattering, disorder, modular structure",

author = "Biljana Kr{\"u}ger and Hannes Kr{\"u}ger and Galuskin, {Evgeny V.} and Galuskina, {Irina O.} and Yevgeny Vapnik and Vincent Olieric and Anuschka Pauluhn",

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year = "2018",

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doi = "10.1107/S2052520618012271",

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Krüger, B, Krüger, H, Galuskin, EV, Galuskina, IO, Vapnik, Y, Olieric, V & Pauluhn, A 2018, 'Aravaite, Ba ₂ Ca ₁₈ (SiO ₄ ) ₆ (PO ₄ ) ₃ (CO ₃ )F ₃ O: modular structure and disorder of a new mineral with single and triple antiperovskite layers', Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, vol. 74, no. 6, pp. 492-501. https://doi.org/10.1107/S2052520618012271

Aravaite, Ba ₂ Ca ₁₈ (SiO ₄ ) ₆ (PO ₄ ) ₃ (CO ₃ )F ₃ O: modular structure and disorder of a new mineral with single and triple antiperovskite layers. / Krüger, Biljana; Krüger, Hannes; Galuskin, Evgeny V. et al.
In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Vol. 74, No. 6, 01.12.2018, p. 492-501.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Aravaite, Ba 2 Ca 18 (SiO 4 ) 6 (PO 4 ) 3 (CO 3 )F 3 O

T2 - modular structure and disorder of a new mineral with single and triple antiperovskite layers

AU - Krüger, Biljana

AU - Krüger, Hannes

AU - Galuskin, Evgeny V.

AU - Galuskina, Irina O.

AU - Vapnik, Yevgeny

AU - Olieric, Vincent

AU - Pauluhn, Anuschka

PY - 2018/12/1

Y1 - 2018/12/1

N2 - The crystal structure of the new mineral aravaite Ba 2 Ca 18 (SiO 4 ) 6 (PO 4 ) 3 (CO 3 )F 3 O [, a = 7.12550 (11), c = 66.2902 (13) Å, V = 2914.81 (8) Å 3 , Z = 3] was solved from single-crystal diffraction data, collected using synchrotron radiation at the X06DA beamline of the Swiss Light Source. The unit cell of this modular mineral contains six layers of {Ba(PO 4 ) 1.5 (CO 3 ) 0.5 } 3.5− (T-layer), three triple antiperovskite layers (tAP) {(F 2 OCa 12 )(SiO 4 ) 4 } 4+ , and three single antiperovskite layers (sAP) {(FCa 6 )(SiO 4 ) 2 } 3+ . The structure refinement confirms a model with a layer sequence of T–sAP–T–tAP as an average structure of this mineral. However, one-dimensional diffuse scattering observed parallel to c* implies imperfections in the stacking sequence of the average structure. Qualitative modelling of disorder confirms that the alternating sequence of T–sAP and T–tAP blocks is disturbed. The blocks occurring in this new mineral are known from other so-called hexagonal intercalated antiperovskite structures: T–sAP (stracherite and zadovite group), T–tAP (ariegilatite and nabimusaite group).

AB - The crystal structure of the new mineral aravaite Ba 2 Ca 18 (SiO 4 ) 6 (PO 4 ) 3 (CO 3 )F 3 O [, a = 7.12550 (11), c = 66.2902 (13) Å, V = 2914.81 (8) Å 3 , Z = 3] was solved from single-crystal diffraction data, collected using synchrotron radiation at the X06DA beamline of the Swiss Light Source. The unit cell of this modular mineral contains six layers of {Ba(PO 4 ) 1.5 (CO 3 ) 0.5 } 3.5− (T-layer), three triple antiperovskite layers (tAP) {(F 2 OCa 12 )(SiO 4 ) 4 } 4+ , and three single antiperovskite layers (sAP) {(FCa 6 )(SiO 4 ) 2 } 3+ . The structure refinement confirms a model with a layer sequence of T–sAP–T–tAP as an average structure of this mineral. However, one-dimensional diffuse scattering observed parallel to c* implies imperfections in the stacking sequence of the average structure. Qualitative modelling of disorder confirms that the alternating sequence of T–sAP and T–tAP blocks is disturbed. The blocks occurring in this new mineral are known from other so-called hexagonal intercalated antiperovskite structures: T–sAP (stracherite and zadovite group), T–tAP (ariegilatite and nabimusaite group).

KW - antiperovskite layers

KW - aravaite

KW - diffuse scattering

KW - disorder

KW - modular structure

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U2 - 10.1107/S2052520618012271

DO - 10.1107/S2052520618012271

M3 - Article

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JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

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Krüger B, Krüger H, Galuskin EV, Galuskina IO, Vapnik Y, Olieric V et al. Aravaite, Ba ₂ Ca ₁₈ (SiO ₄ ) ₆ (PO ₄ ) ₃ (CO ₃ )F ₃ O: modular structure and disorder of a new mineral with single and triple antiperovskite layers. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2018 Dec 1;74(6):492-501. doi: 10.1107/S2052520618012271