Hydrogen bond effects on compressional behavior of isotypic minerals: high-pressure polymorphism of cristobalite-like Be(OH)2

Shelton, Hannah; Barkley, Madison C.; Downs, Robert T.; Miletich, Ronald; Dera, Przemyslaw

doi:10.1007/s00269-016-0818-5

Title: Hydrogen bond effects on compressional behavior of isotypic minerals: high-pressure polymorphism of cristobalite-like Be(OH)₂

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Abstract

Three isotypic crystals, SiO₂ (α-cristobalite), ε-Zn(OH)₂ (wülfingite), and Be(OH)₂ (β-behoite), with topologically identical frameworks of corner-connected tetrahedra, undergo displacive compression drivenphase transitions at similar pressures (1.5–2.0 GPa), but each transition is characterized by a different mechanism resulting in different structural modifications. In this study, we report the crystal structure of the high pressure γ-phase of beryllium hydroxide and compare it with the high pressure structures of the other two minerals. In Be(OH)₂, the transition from the ambient β-behoite phase with the orthorhombic space group P2₁2₁2₁ and ambient unit cell parameters a = 4.5403(4) Å, b = 4.6253(5) Å, c = 7.0599(7) Å, to the high pressure orthorhombic γ-polymorph with space group Fdd2 and unit cell parameters (at 5.3(1) GPa) a = 5.738(2) Å, b = 6.260(3) Å, c = 7.200(4) Å takes place between 1.7 and 3.6 GPa. This transition is essentially second order, is accompanied by a negligible volume discontinuity, and exhibits both displacive and reversible character. The mechanism of the phase transition results in a change to the hydrogen bond connectivities and rotation of the BeO₄ tetrahedra.

Authors:

Shelton, Hannah ^[1]; Barkley, Madison C. ^[2]; Downs, Robert T. ^[3]; Miletich, Ronald ^[4]; Dera, Przemyslaw ^[1]

Univ. of Hawaii, Honolulu, HI (United States)
Univ. of Arizona, Tucson, AZ (United States); Arizona Historical Society, Phoenix, AZ (United States)
Arizona Historical Society, Phoenix, AZ (United States)
Univ. Wien (Austria)

Publication Date:: 2016-05-31

Research Org.:: Carnegie Inst. of Science, Argonne, IL (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1338333

Grant/Contract Number:: NA0002006

Resource Type:: Accepted Manuscript

Journal Name:: Physics and Chemistry of Minerals

Additional Journal Information:: Journal Volume: 43; Journal Issue: 8; Journal ID: ISSN 0342-1791

Publisher:: Springer

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Behoite; Beryllium hydroxide; Hydrogen bonding; High pressure; Phase transitions; cristobalite; SiO2

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                    Shelton, Hannah, Barkley, Madison C., Downs, Robert T., Miletich, Ronald, and Dera, Przemyslaw. Hydrogen bond effects on compressional behavior of isotypic minerals: high-pressure polymorphism of cristobalite-like Be(OH)2.  United States: N. p., 2016. 
Web.  doi:10.1007/s00269-016-0818-5.

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                    Shelton, Hannah, Barkley, Madison C., Downs, Robert T., Miletich, Ronald, & Dera, Przemyslaw. Hydrogen bond effects on compressional behavior of isotypic minerals: high-pressure polymorphism of cristobalite-like Be(OH)2.  United States.  https://doi.org/10.1007/s00269-016-0818-5

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                    Shelton, Hannah, Barkley, Madison C., Downs, Robert T., Miletich, Ronald, and Dera, Przemyslaw. Tue .  
"Hydrogen bond effects on compressional behavior of isotypic minerals: high-pressure polymorphism of cristobalite-like Be(OH)2".  United States.  https://doi.org/10.1007/s00269-016-0818-5.  https://www.osti.gov/servlets/purl/1338333.

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@article{osti_1338333,

  title        = {Hydrogen bond effects on compressional behavior of isotypic minerals: high-pressure polymorphism of cristobalite-like Be(OH)2},

  author       = {Shelton, Hannah and Barkley, Madison C. and Downs, Robert T. and Miletich, Ronald and Dera, Przemyslaw},

  abstractNote = {Three isotypic crystals, SiO2 (α-cristobalite), ε-Zn(OH)2 (wülfingite), and Be(OH)2 (β-behoite), with topologically identical frameworks of corner-connected tetrahedra, undergo displacive compression drivenphase transitions at similar pressures (1.5–2.0 GPa), but each transition is characterized by a different mechanism resulting in different structural modifications. In this study, we report the crystal structure of the high pressure γ-phase of beryllium hydroxide and compare it with the high pressure structures of the other two minerals. In Be(OH)2, the transition from the ambient β-behoite phase with the orthorhombic space group P212121 and ambient unit cell parameters a = 4.5403(4) Å, b = 4.6253(5) Å, c = 7.0599(7) Å, to the high pressure orthorhombic γ-polymorph with space group Fdd2 and unit cell parameters (at 5.3(1) GPa) a = 5.738(2) Å, b = 6.260(3) Å, c = 7.200(4) Å takes place between 1.7 and 3.6 GPa. This transition is essentially second order, is accompanied by a negligible volume discontinuity, and exhibits both displacive and reversible character. The mechanism of the phase transition results in a change to the hydrogen bond connectivities and rotation of the BeO4 tetrahedra.},

  doi          = {10.1007/s00269-016-0818-5},

  journal      = {Physics and Chemistry of Minerals},

  number       = 8,

  volume       = 43,

  place        = {United States},

  year         = {2016},

  month        = {5}

}

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Title: Hydrogen bond effects on compressional behavior of isotypic minerals: high-pressure polymorphism of cristobalite-like Be(OH)2

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Title: Hydrogen bond effects on compressional behavior of isotypic minerals: high-pressure polymorphism of cristobalite-like Be(OH)₂