Synthesis, crystal structure, spectrum properties, and electronic structure of a new three-borate Ba4Na2Zn4(B3O6)2(B12O24) with two isolated types of blocks: 3[3Δ] and 3[2Δ+1T]

The first triple-layered borate with edge-sharing BO 4 tetrahedra, b-CsB 9 O 14 was obtainedu nder vacuumsealed condition. It represents an ew structure type and enriches the structurald iversity of borates.M oreover, b-CsB 9 O 14 exhibits as hort UV cutoffe dge and al arge birefringence, indicating that it could be regardeda saDUV birefringentc rystal.Exploring new compounds with uniques tructures has attracted much interest of researchers, since these compounds not only enrich structural chemistry,but also may possess potential application in some areas. [1][2][3][4][5][6][7][8][9] Borates, especially,can be regarded as an excellent candidate to explore structure unique compounds due to various coordination pattern of B( BO 3 or BO 4 ) which may be polymerizedt of orm different fundamental buildingb locks (FBBs). Then the FBBs will furtherc onstruct isolated clusters, one-dimensional (1D) chains, 2D layers, or 3D networks. [10][11][12][13][14][15][16][17][18] The abundant structures of borates are deemed to be the major factor in their optical properties.F or example, borates with 2D layered structures generally feature excellent opticalp roperties, [3b, 19-23] since the 2D layered structures are conducive to the generation of optical anisotropies. The famousc rystal KBe 2 BO 3 F 2 (KBBF) exhibits the brilliant nonlinear opticalp roperties due to its infinite planar [Be 2 BO 3 F 2 ] 1 monolayer structure.B ased on the layereds tructure of KBBF,s everal new boratesi ncluding KZn 2 BO 3 Cl 2 ,B aBe 2 BO 3 F 3 ,e tc. [22a, 24, 25] were obtained through element substitution. In order to reinforce interlayer bonding, some borates with double-layered structures, which can be regarded as the polymerization of [a] Dr.Supporting information and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.

Section: Figurementioning

confidence: 99%

β‐CsB₉O₁₄: A Triple‐Layered Borate with Edge‐Sharing BO₄ Tetrahedra Exhibiting a Short Cutoff Edge and a Large Birefringence

Han

Huang

Tudi

et al. 2019

“…First, it was observed in Dy 4 B 6 O 15 , [9] but in the meantime, this structural motif was found in several other high-pressure phases such as HP-MB 2 O 4 (M = Ni, [10] Co [11] ). So far, two ambient-pressure phases KZnB 3 O 6 [12] and Ba 4 Na 2 Zn 4 -(B 3 O 6 ) 2 (B 12 O 24 ) [13] have also been found to feature this structural motif. Consequently, the edge-sharing BO 4 tetrahedra must also be considered as possible structural motifs in glasses.…”

Section: Introductionmentioning

confidence: 99%

HP‐CsB₅O₈: Synthesis and Characterization of an Outstanding Borate Exhibiting the Simultaneous Linkage of All Structural Units of Borates

Sohr

Többens

Günne

et al. 2014

The new cesium pentaborate HP-CsB5 O8 is synthesized under high-pressure/high-temperature conditions of 6 GPa and 900 °C in a Walker-type multianvil apparatus. The compound crystallizes in the orthorhombic space group Pnma (Z=4) with the parameters a=789.7(1), b=961.2(1), c=836.3(1) pm, V=0.6348(1) nm(3) , R1 =0.0359 and wR2 =0.0440 (all data). The new structure type of HP-CsB5 O8 exhibits the simultaneous linkage of trigonal BO3 groups, corner-sharing BO4 tetrahedra, and edge-sharing BO4 tetrahedra including the presence of threefold-coordinated oxygen atoms. With respect to the rich structural chemistry of borates, HP-CsB5 O8 is the second structure type possessing this outstanding combination of the main structural units of borates in one compound. The structure consists of corrugated chains of corner- and edge-sharing BO4 tetrahedra interconnected through BO3 groups forming octagonal channels. Inside these channels, cesium is 13+3-fold coordinated by oxygen atoms. (11) B MQMAS NMR spectra are analyzed to estimate the isotropic chemical shift values and quadrupolar parameters. IR and Raman spectra are obtained and compared to the calculated vibrational frequencies at the Γ-point. The high-temperature behavior is examined by means of temperature-programmed powder diffraction.

“…Increasing the number of cations can restrain the polymerization of BÀO groups effectively. [5] Normally, there is only one kind of isolated BÀO group in most I-borates, for example, KBe 2 BO 3 F 2 (KBBF) [6] and Sr 2 Be 2 B 2 O 7 [7] [15] and Na 2 Ba 4 Zn 4 (B 3 O 6 ) 2 (B 12 O 24 ) [16] reported by X. A. Chen and co-workers.…”

Section: Introductionmentioning

confidence: 99%

“…However, there are only a few examples of two kinds of isolated polyborate (polymerization no less than 2) anions or more coexisting in one I‐borate structure, for example, KBa 2 Zn 3 (B 3 O 6 )(B 6 O 13 ) reported by S. Busche and K. Bluhm,14 K 2 Ba 4 Zn 5 (B 3 O 6 ) 3 (B 9 O 19 )15 and Na 2 Ba 4 Zn 4 (B 3 O 6 ) 2 (B 12 O 24 )16 reported by X. A. Chen and co‐workers.…”

mentioning

confidence: 99%

Q₁₈Mg₆(B₅O₁₀)₃(B₇O₁₄)₂F (Q=Rb and Cs): New Borates Containing Two Large Isolated Polyborate Anions with Similar Topological Structures

Wang¹,

Zhang²,

et al. 2014

Two novel isomorphic borates, Q18Mg6(B5O10)3(B7O14)2F (Q = Rb and Cs), were synthesized from high-temperature solutions. These borates are created from two kinds of isolated polyborate anionic groups, [B5O10] and [B7O14], and are further examples of two kinds of isolated polyborate anions coexisting in one borate structure. Although the title compounds are new structures, they are similar to the structures of the KBe2BO3F2 (KBBF) series of compounds, for example, Na2Be4B4O11 and γ-KBe2B3O7, which can be regarded as the substitution of [BO3] and [B2O5]/[B3O6] groups with [B7O14] and [B5O10] groups, respectively. It is found that the coexisting B-O groups tend to have similar structures. Also, the isolation of [B5O10] and [B7O14] in the title compounds mainly derives from the special role of magnesium tetrahedra, which has a similar role to that of the BeO4 tetrahedra in the KBBF series compounds. Electron-density maps and bond-overlap population (BOP) were calculated to illustrate this feature.