Structure, thermal expansion and incompressibility of MgSO4·9H2O, its relationship to meridianiite (MgSO4·11H2O) and possible natural occurrences

Fortes, A.D.; Knight, K.S.; Wood, I.G.

doi:10.1107/S2052520616018266

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 4
Calculated variation of total electronic energy against unit-cell volume for the experimentally observed structure of MgSO₄·9H₂O (α-MS9) and a hypothetical polymorph with the same structure as MgSeO₄·9H₂O, dubbed β-MS9. Solid and dashed lines are integrated third-order Birch–Murnaghan equations of state fitted to the calculation results (open and filled symbols). For α-MS9 the fit parameters are V₀ = 1156.4 (5) Å³, K₀ = 24.2 (6) GPa and K′₀ = 3.7 (5). For β-MS9 the equivalent fit parameters are V₀ = 1177.1 (4) Å³, K₀ = 25.6 (5) GPa and K′₀ = 4.4 (3).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 73| Part 1| February 2017| Pages 47-64

https://doi.org/10.1107/S2052520616018266

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