| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1330620 | Journal of Solid State Chemistry | 2011 | 4 Pages |
The structure of the hydrothermal-grown nonlinear optical crystal KBe2BO3F2 was investigated. A new structure of the R3̄c space group with cell parameters of a=4.422(1) Å and c=37.524(3) Å was obtained by powder X-ray diffraction and Rietveld refinement. The new structure is a 1×1×2 superstructure of the previously reported R32 structure with a different stacking sequence of (Be2BO3F2)∞ layers along the c axis. The relationship between the refined structure and the experimental results is discussed. A stacking fault mechanism is proposed for the formation of the superstructure as well as the nonuniformity of the hydrothermal-grown KBBF crystals.
Graphical AbstractA new structure of the R3̄c space group with cell parameters of a=4.422(1) Å and c=37.524(3) Å was obtained from hydrothermal-grown KBe2BO3F2 crystals by powder XRD and Rietveld refinement.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Structural investigation on hydrothermal-grown KBe2BO3F2 crystals by powder XRD and Rietveld refinement. ► Relationship between structures and SHG properties. ► Superstructure formed by stacking faults during hydrothermal crystal growth.
