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The crystal structure and phase transitions of LiBaPO<sub>4</sub>

Author:
Sung-Chul Kim  Jaegyeom Kim  Ha Eun Lee  Bong Joo Kang  Fabian Rotermund  Seung-Joo Kim  


Journal:
Solid State Sciences


Issue Date:
2018


Abstract(summary):

Abstract Polymorphism in lithium barium phosphate (LiBaPO 4 ) was investigated by synchrotron X-ray diffraction ( s XRD) and high temperature X-ray diffraction ( HT -XRD). Two modifications were isolated using different cooling rates from the synthesis temperature to room temperature. The slowly-cooled sample exhibited a monoclinic structure with a Cc space group (denoted as M -LiBaPO 4 ) while the quenched sample belonged to a trigonal system with a P 31 c space group (denoted as T -LiBaPO 4 ). In both structures, LiO 4 and PO 4 tetrahedra are linked alternatively by sharing each corner in the lattice, forming tridymite -type six-membered rings. The voids in the anionic framework are filled by Ba atoms. The monoclinic distortion in M -LiBaPO 4 can be attributed to “polyhedral tilting” which shifts the axial bridging oxygens from the centroid of the PO 4 tetrahedron, breaking the three-fold symmetry in the trigonal structure. The HT -XRD data upon heating from 298 to 1373 K indicate successive structural transitions as follows; M -LiBaPO 4 ( Cc ) → T -LiBaPO 4 ( P 31 c ) → H -LiBaPO 4 ( P 6 3 ) → O -LiBaPO 4 ( Pmcn ). H -LiBaPO 4 and O -LiBaPO 4 denote the phases exhibiting the hexagonal and orthorhombic systems, respectively. The thermal evolution of the crystal structure of LiBaPO 4 is quite similar to that of LiKSO 4 . The sequences of space group change in both compounds are nearly identical and only the transition temperatures differ. Graphical abstract Image 1


Page:
76-76


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