“XA₆” octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B₆O₁₀]XA₃(X = Cl, Br; A = alkali metal)

Abstract

Exploring the effect of microscopic units, which set up the perovsikte framework, is of importance for material design. In this study, a series of borate halides with inverse-perovskite structures [B6O10]XA3 (X = Cl, Br; A = alkali metal) have been studied. It was revealed that the distortion and volume of XA6 octahedra influence the arrangement of anionic groups, which leads to the flexibility of the perovskite-related framework and differences in optical properties. Under the structural control scheme, the structure of Rb3B6O10Cl was predicted. The stability of the predicted structure was confirmed by an ab initio density functional theory-based method. The calculation shows Rb3B6O10Cl has a short UV cutoff edge of less than 200 nm, a moderate birefringence and a large second harmonic generation response.

Where the extraordinaries meet: a cascade of isosymmetrical superionic phase transitions and negative thermal expansion in a novel silver salt-inclusion borate halide

“…However, iodides have not been addressed yet. [13][14][15][16][17][18][19][20][21][22][23] Among hilgardites, iodides exhibit the greatest NLO efficiency, 24 which prompted us to look for M 3 B 6 O 10 I. Besides Na + and K + , Ag + is also a promising candidate as shown by the successful synthesis of Ag 4 B 4 O 7 X 2 (X = Br and I) 25 and Ag 4 B 7 O 12 Br, 26 which have complex architectures (Fig.…”

“…In the M 3 B 6 O 10 X family (M = Na, Ag, K, Rb; X = Cl, Br, I, NO 3 , denoted as MX), [13][14][15][16][17][18][19]22,23,46,47 there were several topologically different borate frameworks with the same composition, where one was centrosymmetric while others were not. The B-O 3D nets of centrosymmetric compounds in the M 3 B 6 O 10 X family, including 1 and 2 (e.g.…”

“…Such architectures are considered to be host–guest, templated, or salt-inclusion structures 10 with rather smeared borderlines. The most thoroughly studied borate-halide families are synthetic analogs of hilgardite (M II 2 B 5 O 9 X), 11 boracite (M II 3 B 7 O 10 X), 12 and anti -perovskite-derived (M I 3 B 6 O 10 X 13 ), where M = alkali cation and X = halide anion. The latter family has been studied by Pan et al , and several alternative structures, including a centrosymmetric and two acentric ones, were discovered.…”

K9[B4O5(OH)4]3(CO3)X·7H2O (X = Cl, Br): Syntheses, Characterizations, and Theoretical Studies of Noncentrosymmetric Halogen Borate–Carbonates with Short UV Cutoff Edges

“…First, the alkali or alkaline-earth metals were selected as cations because they have no d–d or f–f electron transitions, which are beneficial to having a high transparency in the UV or deep-UV spectral region. Second, we all know that the introduction of halogen atoms to borate could expand the transmission region of the materials and affect the symmetry of borate frameworks. , In recent years, a number of borates containing additional halogen atoms have been obtained, such as Ba 4 B 11 O 20 F, Pb 2 BO 3 Cl, Pb 2 B 5 O 9 I, AZn 2 BO 3 X 2 (A = NH 4 + , Rb, K; X = Cl, Br), and AB 4 O 6 F (A = NH 4 + , K, Rb, Cs), − which exhibit large second-harmonic-generation (SHG) responses and short UV absorption edges. Therefore, we expect to obtain a good NLO material with a wide transmission range by leading the halogen atoms into the boron–carbonate system.…”

A2B6O9F2(A = NH4, K): new members of A2B6O9F2family with deep-UV cutoff edges and moderate birefringence

“…Borates represent one of the most versatile families due to the unique ability of the boron atom to occur within the [BO 2 ], [BO 3 ], and [BO 4 ] coordination units as well as the various connection patterns between these units. [1][2][3][4][5][6][7][8][9] Because of their rich physical and chemical properties, they are widely used in opto-electronic functional equipment, rare earth separation, photo-catalysis and commercial boron-containing glass, and other fields. [10][11][12][13][14][15] In recent years, some anions (F À , Cl À , Br À , and I À ) or anionic groups ([CO 3 ] 2À , [NO 3 ] À , [SiO 4 ] 4À , [PO 4 ] 3À , [SO 4 ] 2À , etc.)…”