BaBOF₃: a new aurivillius-like borate containing two types of F atoms

Abstract

Herein, a new fluorine-containing borate, BaBOF3, has been synthesized by a boric acid flux method. It possesses two types of F atoms, which are involved in the pseudo-Aurivillius type [Ba2F2]2+ layers and the unique infinite [BOF2]- chains. The first-principles calculations on the title compound were performed to elucidate the structure-property relationship.

BaB2O3F2: A Barium Fluorooxoborate with a Unique [B2O3F]− Layer and Short Cutoff Edge

“…[5] Since the physicalp roperties were determined by structures, the effect of O/F substitution on the physicalp roperties of borate is also significant. Herein,w er eport a new fluorooxoborate, BaB 2 O 3 F 2 ,s ynthesized by introducing the Fa toms into the BaO-B 2 O 3 system.B aB 2 O 3 F 2 exhibits au nique oxyfluoride layer 2 1 [B 2 O 3 F] À and ad eep-ultraviolet cutoff edge below 180 nm.…”

“…[5] Since the physicalp roperties were determined by structures, the effect of O/F substitution on the physicalp roperties of borate is also significant. [1, 2] Generally,b oron can coordinate to three or four O atoms forming triangular[ BO 3 ] 3À and tetrahedral [BO 4 ] 5À units, respectively,a nd these units share commonc orners or edges formingv ariousf undamentalb uildingb locks (FBBs).…”

From LiB3O5 to NaRbB6O9F2: Fluorine‐Directed Evolution of Structural Chemistry

“…[29] These compounds with BÀF bond are named as fluorooxoborate. [30][31][32][33][34][35][36][37][38][39][40] Recently,f luorooxoborates have been one of the significant research objects to explore new deep ultraviolet (DUV) opticalc rystals, due to their structurala nd performance superiority. [31] Using the famousL iB 3 O 5 (Li 2 B 6 O 10 )a saparent structure,w es ubstituted one Oa tom with two Fa toms.…”

Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers

“…They are all noncentrosymmetric (NCS) structures.T he predicted structures are fully relaxed. [48] In addition, the experimentally synthesized BBF-I (P2 1 )s tructure is also comprised by the [B 2 O 3 F] À layers and the [BaF] + wavy layers.I ti llustrates the rationality of the existence of salt-inclusion fluorooxoborate.T he anionic layers in BBF-IV and BBF-V can be presented as [B 2 O 3 F 2 ] 2À that are solely composed of the BO 3 Fg roups by sharing oxygen. Theb onds lengths show excellent agreement with the experimentally observed ones.…”

“…[46,47] ]), has been reported by our group. [48] In addition, the experimentally synthesized BBF-I (P2 1 )s tructure is also comprised by the [B 2 O 3 F] À layers and the [BaF] + wavy layers.I ti llustrates the rationality of the existence of Figure 1. The evolution of the five predicted structures of BaB 2 O 3 F 2 by using BaAlBO 3 F 2 as the template that originates from SBBO.…”