BaO−B2O3 system and its mysterious member Ba3B2O6

Bekker, T. B.; Rashchenko, Sergey V.; Seryotkin, Yurii V.; Кох, А. Е.; Давыдов, А. В.; Федоров, П. П.

doi:10.1111/jace.15194

Cited by 22 publications

(23 citation statements)

References 29 publications

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“…A different 8-fold oxygen coordination in our new crystal structure can be observed for the Ba4, Ba5 and Ba6 ions. This latter oxygen coordination was reported for Ba 3 (BO 3 ) 2 [22]. Also an octahedral anionic coordination is known for Ba (although an octahedral oxygen coordination is much more typical for somewhat smaller but still very large Sr 2+ ions) and has been reported for Ba 2 CuO 2 Cl [23].…”

Section: Structuresupporting

confidence: 68%

Synthesis of a New Ruthenate Ba26Ru12O57

2020

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Single crystals of Ba 26 Ru 12 O 57 were grown by the floating zone method. The crystal structure is formed by an alternating stacking of pseudo-hexagonal Ru single layers and double layers. The Ru ions within the double layers are dimerized (Ru 2 O 9 ) whereas the Ru ions within the single layers arrange in a distorted Kagome lattice of trigonal bipyramidally coordinated RuO 5 polyhedra. Additionally, this Kagome lattice is “decorated” with RuO 6 octahedra that are situated in the central free spaces within this Kagome lattice. According to the composition, the oxidation state of most of the Ru ions should be formally close to 5+.

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Section: Structuresupporting

confidence: 68%

Synthesis of a New Ruthenate Ba26Ru12O57

2020

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“…Therefore, it can be deduced that BaB 2 O 3 F 2 begins to decompose at about 610 °C. Meanwhile, there is a wide endothermic peak on the DSC curve beginning at 950 °C, which is consistent with the melting temperature of BaB 4 O 7 . In addition, the powder second harmonic generation (SHG) test of BaB 2 O 3 F 2 was carried out by the Kurtz–Perry method on Nd:YVO 4 solid‐state lasers (1064 nm) and no apparent SHG signal was observed.…”

Section: Crystal Data and Structure Refinement For Bab2o3f2mentioning

confidence: 53%

“…To further confirm the thermal behavior of BaB 2 O 3 F 2 ,i ts powder XRD patterns were recorded for the sample annealed at 550 and 850 8C, respectively.Ass hown in Figure 4a,t here are no significant changesf or the XRD patterns at 550 8Cc ompared to the calculated one. [14] In addition, the powder second harmonic generation (SHG) test of BaB 2 O 3 F 2 was carried out by the Kurtz-Perry method [15] on Nd:YVO 4 solid-state lasers (1064 nm) and no ap-parentS HG signal was observed. Therefore, it can be deduced that BaB 2 O 3 F 2 begins to decompose at about6 10 8C.…”

mentioning

confidence: 99%

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

Huang

Zhang

et al. 2019

Chemistry A European J

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Substitution of oxygen by fluorine in the borate group offers am aterials platform from which intriguing structure and functionality may arise. 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. The effect of the introduction of Fatoms on the structure ando ptical property of the borateg roup has been investigated;t his should be useful to furthere xpand borate chemistry and materials.Borates have attracted extensive research interests due to their tremendousp erformances and practical applicationsi nm any fields. [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). [3] These FBBs can exist as isolated (0D) groups or connect with each other forming different kinds of 1D chains, 2D layers,o r3 D networks, which finally lead to the diverses tructures of more than 2000 borates. Owingt ot he excellent optical properties of metal borates, they are widely used as ultraviolet (UV) and deep-UVn onlinear optical (NLO) materials, as well as birefringent crystals. [4] Today,t he introductiono fFa toms into borates offers an ew materials platform from which intriguing structures and functionalities may arise. In fluorooxoborates, the F atoms are coordinated with the Ba toms, and the borate unit [BO 4 ] 5À is extended to the oxyfluoride units [BO 3 F] 4À ,[ BO 2 F 2 ] 3À , and [BOF 3 ] 2À ,w hich can generate even more unprecedented FBBs and novel structures. [5] Since the physicalp roperties were determined by structures, the effect of O/F substitution on the physicalp roperties of borate is also significant. Generally, the Oa tom can bond to 1-4 Ba toms, whereas the Fatom is at ypical terminal atom that can only bond to lessBa toms. [6] Therefore, the incorporationo fFin the borate could break down the 3D B-O frameworks and increase the probability of layer structures, which is beneficial to optical anisotropies [7] Thus fluorooxoborates are feasible candidates fort he exploration of birefringent materials. [8] Also, after partial O/Fs ubstitution, the symmetry of the [BO 4 ] 5À tetrahedron will be reduced leading to ag reater proportion of noncentrosymmetric (NCS) structures that are prerequisites for second-order NLOm aterials. In combination with the first principles analysis, in our previous work ad esign strategy for NLO materials by using oxyfluoride groups in borates has been proposed, and aseries of NCS fluorooxoborates with excellent NLO properties were synthesized. [9] However,f luorooxoboratesa re quite rare. Unlike borates, the structural chemistry of which has been well developed on the basis of the great abundance of borate compounds, fluorooxoborates are far from fully explored.It is noticed that the modification of the crystal st...

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“…The same cation pattern, Ba 12 (BO 3 ) 6 6+ , was identified in two complex fluoride borates, 24 namely, Ba 12 (BO 3 ) 6 [BO 3 ][LiF 4 ] and Ba 12 (BO 3 ) 6 [BO 3 ]-[NaF 4 ]. 20 We have grown optical-quality crystals from the composition BaO:BaF , has revealed that they crystallize in the noncentrosymmetric space group P4 2 bc, in contrast to the conclusion for the centrosymmetric space group I4/mcm. 23 The absence of inversion symmetry in a Ba 12 (BO 3 ) 6 [BO 3 ][(Li,Na)F 4 ] solid solution was confirmed by the observation of pyroelectric luminescence.…”

Section: ■ Introductionmentioning

confidence: 76%

Experimental and Ab Initio Studies of Intrinsic Defects in “Antizeolite” Borates with a Ba₁₂(BO₃)₆⁶⁺ Framework and Their Influence on Properties

et al. 2020

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The porous Ba 12 (BO 3 ) 6 6+ framework of the so-called "antizeolite" borates with channels along the c axis is capable of accommodating various guest anionic groups, e.g. and [(Li,Na)F 4 ] 3− . Taking as an example the Ba 12 (BO 3 ) 6 [BO 3 ][LiF 4 ] crystal, we put forward the argument that the optical properties of "antizeolite" borates are strongly influenced by the degree of channel packing with anionic groups and, correspondingly, by the conjugated intrinsic defects. With the use of optical, electron-spin resonance, Raman spectroscopy, and ab initio calculations, it was shown that intrinsic defects largely impact the absorption of light in the visible and UV regions (the color of the bulk crystals can change from colorless to dark brown), absorptionedge position, dichroism, and other optical properties. The change in the optical absorption in the visible range is caused by the appearance of new states in the electronic structure inside the band gap, which are associated mainly with the presence of single and double F centersfluorine vacancies that capture electronsin [□F 4 ] 4− , [F 2 ] 2− , and [LiF 4 ] 3− groups. The formation of F centers in the [F 2 ] 2− group is the most energetically favorable. It has been found that Ba 12 (BO 3 ) 6 [BO 3 ][LiF 4 ] crystals are optically active gyrotropic with an isotropic point at 499 nm at 300 K and are of interest for practical application as narrow-band light filters.

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BaO−B₂O₃ system and its mysterious member Ba₃B₂O₆

Cited by 22 publications

References 29 publications

Synthesis of a New Ruthenate Ba26Ru12O57

Synthesis of a New Ruthenate Ba26Ru12O57

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

Experimental and Ab Initio Studies of Intrinsic Defects in “Antizeolite” Borates with a Ba₁₂(BO₃)₆⁶⁺ Framework and Their Influence on Properties

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BaO−B2O3 system and its mysterious member Ba3B2O6

Cited by 22 publications

References 29 publications

Synthesis of a New Ruthenate Ba26Ru12O57

Synthesis of a New Ruthenate Ba26Ru12O57

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

Experimental and Ab Initio Studies of Intrinsic Defects in “Antizeolite” Borates with a Ba12(BO3)66+ Framework and Their Influence on Properties

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BaO−B₂O₃ system and its mysterious member Ba₃B₂O₆

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

Experimental and Ab Initio Studies of Intrinsic Defects in “Antizeolite” Borates with a Ba₁₂(BO₃)₆⁶⁺ Framework and Their Influence on Properties