The new non‐centrosymmetric zinc borate Zn₂B₁₀O₁₇ with a unique crystal structure

Abstract

Dedicated to Professor Michael Ruck on the occasion of his 60th birthdayThe novel zinc borate Zn 2 B 10 O 17 was synthesized under highpressure/high-temperature conditions of 8 GPa and 1573 K in a multianvil apparatus. Single-crystal X-ray diffraction revealed a unique crystal structure that crystallizes in the orthorhombic non-centrosymmetric space group Pmc2 1 (no. 26) with a = 769.15(2), b = 711.14(2), c = 822.14(2) pm, V = 0.450(1) nm 3 and two formula units (Z = 2) per unit cell. The crystal structure is discussed, SHG measurements, and theoretical calculations at HSEsol level of theory were carried out. Herein, we reported about the novel zinc borate Zn 2 B 10 O 17 . It is synthesizable via high-pressure/high-temperature solid state reactions and features a unique crystal structure in the non-centrosymmetric space group Pmc2 1 (no. 26), which was confirmed by a SHGmeasurement. The structure of Zn 2 B 10 O 17 consists of an anionic borate framework, that is formed solely by (BO 4 ) units. The zinc atoms are located in channels along the a-axis and are tetrahedrally and octahedrally coordinated by oxygen atoms. The crystal structure was confirmed by MAPLE, CHARDI, and BL/ BS calculations. Furthermore, theoretical calculations at HSEsol level were performed to obtain insight into the band structure properties and the DOS of the zinc borate. Zn 2 B 10 O 17 is a colourless, ionic compound with a wide band gap of 8.4 eV and is therefore categorized as insulator.

Structure of Zn and Na Borophosphate Glasses by X-ray and Neutron Diffraction

“…There is one exception, the oxygen sites in B−O−B between BO4 pairs can coordinate a Zn (cf. Figure 10d) as found in several Zn borate crystals [48][49][50][51]. However, this feature is not sufficient to stabilize any glasses poor in P2O5 but it can occur in the glasses of moderate P2O5 content until not quite 50 mol%.…”

Synthesis and crystal structure of the new zinc borate Zn6.1B6O19H7.8

“…Until now, about 18 zinc borates are reported in the literature. Eight of them are anhydrous [13–19] and ten are hydrous borates [9,20–28] . From a structural point of view, (BO 3 ), (BO 4 ), (ZnO 4 ), (ZnO 5 ), and (ZnO 6 ) are present in these zinc borates (Table 1).…”