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

Three isotypic crystals, SiO 2 (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 P2 12 12 1 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 BeO 4 tetrahedra.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [1]
  1. Univ. of Hawaii, Honolulu, HI (United States)
  2. Univ. of Arizona, Tucson, AZ (United States); Arizona Historical Society, Phoenix, AZ (United States)
  3. Arizona Historical Society, Phoenix, AZ (United States)
  4. Univ. Wien (Austria)
Publication Date:
Grant/Contract Number:
NA0002006
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
Research Org:
Carnegie Inst. of Washington, Argonne, IL (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
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
OSTI Identifier:
1338333

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., Web. doi:10.1007/s00269-016-0818-5.
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. doi:10.1007/s00269-016-0818-5.
Shelton, Hannah, Barkley, Madison C., Downs, Robert T., Miletich, Ronald, and Dera, Przemyslaw. 2016. "Hydrogen bond effects on compressional behavior of isotypic minerals: high-pressure polymorphism of cristobalite-like Be(OH)2". United States. doi:10.1007/s00269-016-0818-5. https://www.osti.gov/servlets/purl/1338333.
@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}
}