Polymorphism and temperature-induced phase transitions of Na2CoP2O7

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dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorWang, CWen_AU
dc.contributor.authorBarpanda, Pen_AU
dc.contributor.authorFujii, Ken_AU
dc.contributor.authorYashima, Men_AU
dc.date.accessioned2021-06-29T22:10:38Zen_AU
dc.date.available2021-06-29T22:10:38Zen_AU
dc.date.issued2019-12-04en_AU
dc.date.statistics2021-06-29en_AU
dc.description.abstractPolymorphism and temperature-induced phase transitions of Na2CoP2O7 were studied by in situ neutron powder diffraction and complemented by ab initio calculations to reconcile previous reports of its three polymorphs. We show that the “blue” form prepared at 873 K exists at room temperature in the orthorhombic Pna21 (= P21cn) phase, which transforms via a first-order transition to the tetragonal form at the temperature close to room temperature (∼335 K). Just above the transition, the tetragonal form is likely incommensurately modulated with the modulation vanishing at ∼423 K. Above that temperature the phase remains in the unmodulated tetragonal state (P42/mnm) until melting at ∼900 K. Upon cooling after melting, Na2CoP2O7 crystallizes into the “rose” triclinic P1 form which persists while it cools to room temperature, apparently stabilized by the barrier of the reconstructive “rose”–“blue” transition. We also discuss the relationship between the tetragonal and orthorhombic structures, the driving forces of the orthorhombic distortion, and similarity to Na2ZnP2O7 and the melilite-type structural family. © 2019 American Chemical Societyen_AU
dc.identifier.citationAvdeev, M., Wang, C.-W., Barpanda, P., Fujii, K., & Yashima, M. (2019). Polymorphism and temperature-induced phase transitions of Na2CoP2O7. Inorganic Chemistry, 58(24), 16823-16830. doi:10.1021/acs.inorgchem.9b03014en_AU
dc.identifier.issn1520-510Xen_AU
dc.identifier.issue24en_AU
dc.identifier.journaltitleInorganic Chemistryen_AU
dc.identifier.pagination16823-16830en_AU
dc.identifier.urihttps://doi.org/10.1021/acs.inorgchem.9b03014en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/10958en_AU
dc.identifier.volume58en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectGranular materialsen_AU
dc.subjectCrystal structureen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectPhase transformationsen_AU
dc.subjectOrthorhombic latticesen_AU
dc.subjectAmbient temperatureen_AU
dc.titlePolymorphism and temperature-induced phase transitions of Na2CoP2O7en_AU
dc.typeJournal Articleen_AU
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