Flux crystal growth of a new BaTa2O6 polymorph, and of the novel tantalum oxyfluoride salt inclusion phase [Ba3F]Ta4O12F: Flux dependent phase formation
Flux crystal growth of a new BaTa2O6 polymorph, and of the novel tantalum oxyfluoride salt inclusion phase [Ba3F]Ta4O12F: Flux dependent phase formation
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新型 BaTa2O6 多晶型物和新型氟氧化钽盐包合物相 [Ba3F]Ta4O12F 的助熔剂晶体生长：助熔剂依赖性相的形成
DOI：
10.1016/j.jssc.2020.121833
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发表时间：
2021
影响因子：
3.3
通讯作者：
zur Loye, Hans-Conrad
中科院分区：
文献类型：
--
作者：
Kutahyali Aslani, Ceren;Klepov, Vladislav V.;zur Loye, Hans-Conrad
用混合碱氯化物/碱氟化物助熔剂高温熔剂生长了BaTa2O6新的六方晶型和新的盐包裹相[Ba3f]Ta4O12F。BaTa2O6和[ba3f]Ta4O12F分别属于六方和四方空间群P6/MmmandP42/MNm。BaTa2O6的结构由TaO6八面体组成，这些八面体通过赤道O(2)边共享形成Ta2O10二聚体，这些二聚体进一步连接形成包含钡离子所在通道的3D结构。这种结构的形态与之前报道的BaTa2O6的三种多晶型有很大不同。盐包裹体[ba3f]Ta4O12F的结构是由反式转角共享(ViAO(3)和O(4))TaO6八面体的略微之字形链组成的，这些八面体与TaO5F八面体角共享赤道O(1)和O(5)氧，从而为Ba3F盐包裹体创建了骨架。用密度泛函理论计算了BaTa2O6晶型的稳定性。新的六方晶型(ΔfH0KOF−2825.11kJ/m ol)比已知的其他三个相具有更高的能量，比正交晶型高49.17kJ/m o l。
A new hexagonal polymorph of BaTa2O6and a novel salt inclusion phase, [Ba3F]Ta4O12F, were obtainedviahigh temperature flux crystal growth using mixed alkali chloride/alkali fluoride fluxes. BaTa2O6and [Ba3F]Ta4O12F crystallize in the hexagonal and tetragonal space groupsP6/mmmandP42/mnm, respectively.The structure of BaTa2O6consists of TaO6octahedra that edge-shareviaequatorial O(2) to form Ta2O10dimers that further connect to form a 3D structure containing channels in which the barium cations are located. The morphology of this structure is substantially different from those of the three previously reported polymorphs of BaTa2O6. The structure of the salt inclusion phase, [Ba3F]Ta4O12F, consists of slightly zig-zagging chains of trans corner-sharing (viaO(3) and O(4)) TaO6octahedra that corner-share their equatorial O(1) and O(5) oxygens with TaO5F octahedra to create the framework for the Ba3F salt inclusion. The stability of BaTa2O6polymorphs was assessed using DFT calculations. The new hexagonal polymorph (ΔfH0 Kof −2825.11 kJ/mol) has a higher energy than the other three known phases and is 49.17 kJ/mol higher than the orthorhombic polymorph.
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影响因子：
4.6
作者：
Klepov, Vladislav V.;Juillerat, Christian A.;zur Loye, Hans-Conrad
通讯作者：
zur Loye, Hans-Conrad
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影响因子：
15
作者：
L. Brixner
通讯作者：
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影响因子：
5.4
作者：
M. Vlasse;J. Chaminade;M. Pouchard
通讯作者：
M. Pouchard
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影响因子：
5.4
作者：
M. Vlasse;A. Boukhari;J. Chaminade;M. Pouchard
通讯作者：
M. Pouchard
钽和 Na2Ta2O5F2β 钠的 l氧氟脲的结构
影响因子：
3.3
作者：
M. Vlasse;J. Chaminade;Jean Massies;M. Pouchard
通讯作者：
M. Pouchard