Crystal structure of beryllium fluoride borate Be2(BO3)F

NH4Be2BO3F2 and γ‐Be2BO3F: Overcoming the Layering Habit in KBe2BO3F2 for the Next‐Generation Deep‐Ultraviolet Nonlinear Optical Materials

“…Based on the CAMDS we simulated the structure of γ‐BBF. Since another crystal phase of Be 2 BO 3 F (β‐BBF, C 2 space group) with weak SHG effect of about 1/5 times that of KBBF exists, the structural stability of γ‐BBF was confirmed by the phonon spectra without imaginary frequency (Supporting Information, Figure S3). Finally, the γ‐BBF crystal was synthesized through high‐pressure solid‐state reaction in a sealed platinum tube.…”

NH4Be2BO3F2 and γ‐Be2BO3F: Overcoming the Layering Habit in KBe2BO3F2 for the Next‐Generation Deep‐Ultraviolet Nonlinear Optical Materials

“…To further overcome the layering tendency of KBBF, another new compound, g-Be 2 BO 3 F(g-BBF,F igure 1d), was designed and synthesized by further molecular engineering design, namely in-site excising A-site atoms (A = K + or NH 4 + ) in KBBF or ABBF.I ti sr easonable to cut off the NH 4 F( or KF) layers from ABBF (or KBBF), and overturn the [Be 2 BO 3 F 2 ] 1 layers,t hen the original collinear backward BeÀFb ond would be bridged directly by sharing Fatom to form powerful Be À F À Be ionic bond, which would thoroughly overcome the layering tendency and shorten the interlayer spacing to am inimum. Based on the CAMDSw es imulated the structure of g-BBF.S ince another crystal phase of Be 2 BO 3 F [20] (b-BBF, C2s pace group) with weak SHG effect of about 1/5 times that of KBBF exists,the structural stability of g-BBF was confirmed by the phonon spectra without imaginary frequency (Supporting Information, Figure S3). Finally,t he g-BBF crystal was synthesized through highpressure solid-state reaction in as ealed platinum tube.T he powerful FÀBe ionic bond (1.568 )ing-BBF exhibits super strong bond ability between the adjacent [Be 2 BO 3 F 2 ] 1 layers, and the interlayer spacing has been greatly shortened to 4.157 ,w hich is much shorter than that in KBBF (6.25 ).…”

Computer-Assisted Design of a Superior Be2BO3F Deep-Ultraviolet Nonlinear-Optical Material

“…Crystalline BBF was first synthesized in 1978 . Two crystalline phases have been reported: C 2 (α-BBF) and R 3̅ c (β-BBF).…”

“…Crystalline BBF was first synthesized in 1978. 26 Two crystalline phases have been reported: C2 (α-BBF) and R3̅ c (β-BBF). The SHG response of α-BBF is about one-quarter of that of KH 2 PO 4 , which is too small to be useful as a DUV-NLO material.…”