当前位置: X-MOL 学术Inorg. Chem. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Synthesis and Characterizations of Two Tellurides β-BaGa2Te4 and Ba5Ga2Ge3Te12 with Flexible Chain Structure
Inorganic Chemistry ( IF 4.6 ) Pub Date : 2021-09-16 , DOI: 10.1021/acs.inorgchem.1c02045
Mengran Sun 1, 2 , Xingyu Zhang 1, 2 , Wenhao Xing 1, 2 , Zhuang Li 1, 2 , Wenhao Liu 1, 2 , Zheshuai Lin 1, 2 , Wenlong Yin 3 , Jiyong Yao 1, 2
Affiliation  

Demands for IR birefringent materials are increasing due to the rapid developments of IR laser applications. Herein, two new chain tellurides β-BaGa2Te4 and Ba5Ga2Ge3Te12 have been discovered. β-BaGa2Te4 crystallizes in the orthorhombic space group Imma (no. 74) with unit cell constants of a = 23.813(3) Å, b = 11.9673(19) Å, and c = 6.7215(9) Å, while Ba5Ga2Ge3Te12 crystallizes in the monoclinic space group P21/c (no. 14) with unit cell constants of a = 13.6540(3) Å, b = 9.6705(2) Å, and c = 23.1134(7) Å. The structure of β-BaGa2Te4 can be considered to be the antiparallel arrangement of one-dimensional (1D) [GaTe2] chains formed by edge-sharing GaTe4 tetrahedra, which are separated by Ba2+ cations. In the crystal structure of Ba5Ga2Ge3Te12, two kinds of 1D chains, namely chain 1 1[(GaGe)3Te8] and chain 2 1[(GaGe)2Te4], are stacked alternately and put together by the coulomb force with Ba2+ cations. In addition, First-principles calculations indicate that β-BaGa2Te4 has a large birefringence, ∼0.325 at 2050 nm, derived from the superposition of the polarizabilities of GaTe4 tetrahedra, implying that it has potential as an IR birefringent material. This work may provide some guidance for exploring new IR birefringent crystals.

中文翻译:

两种具有柔性链结构的碲化物 β-BaGa2Te4 和 Ba5Ga2Ge3Te12 的合成与表征

由于红外激光应用的快速发展,对红外双折射材料的需求正在增加。在此,发现了两种新的链碲化物β-BaGa 2 Te 4和Ba 5 Ga 2 Ge 3 Te 12。β-BaGa 2 Te 4在正交空间群Imma(编号 74)中结晶,晶胞常数为a = 23.813(3) Å,b = 11.9673(19) Å,c = 6.7215(9) Å,而 Ba 5 Ga 2 Ge 3 Te 12在单斜空间群P 中结晶2 1 / c(第 14 号),晶胞常数为a = 13.6540(3) Å,b = 9.6705(2) Å,c = 23.1134(7) Å。β-BaGa 2 Te 4的结构可以被认为是由共享边缘的GaTe 4四面体形成的一维(1D)[GaTe 2 ]链的反平行排列,这些链被Ba 2+阳离子隔开。在Ba 5 Ga 2 Ge 3 Te 12的晶体结构中,有两种一维链,即链1 1 [(GaGe) 3 Te 8] 和链 2 1 [(GaGe) 2 Te 4 ],通过库仑力与 Ba 2+阳离子交替堆叠并放在一起。此外,第一性原理计算表明,β-BaGa 2 Te 4具有很大的双折射,在 2050 nm 处约为 0.325,这源于 GaTe 4四面体的极化率的叠加,这意味着它具有作为红外双折射材料的潜力。这项工作可能为探索新的红外双折射晶体提供一些指导。
更新日期:2021-10-04
down
wechat
bug