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Gallium Composition-Dependent Structural Phase Transitions in HoFe3–xGax(BO3)4 Solid Solutions: Crystal Growth, Structure, and Raman Spectroscopy Study
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-01-22 , DOI: 10.1021/acs.cgd.9b01387 Evgeniya Moshkina 1, 2 , Svetlana Krylova 1 , Irina Gudim 1 , Maxim Molokeev 1, 3, 4 , Vladislav Temerov 1 , M. S. Pavlovskiy 1, 3 , Alexander Vtyurin 1, 3 , Alexander Krylov 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-01-22 , DOI: 10.1021/acs.cgd.9b01387 Evgeniya Moshkina 1, 2 , Svetlana Krylova 1 , Irina Gudim 1 , Maxim Molokeev 1, 3, 4 , Vladislav Temerov 1 , M. S. Pavlovskiy 1, 3 , Alexander Vtyurin 1, 3 , Alexander Krylov 1
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Single crystals of solid solutions of HoFe3–xGax(BO3)4 with x = 0, 0.5, 1, 1.5, and 3 were obtained using flux synthesis. The conditions of the synthesis are described in detail. The structural properties of each of the synthesized samples were studied using X-ray powder diffraction analysis at several temperature points (303, 403, and 503 K). The structural parameters of the obtained samples and the “pure” compounds HoFe3(BO3)4 and HoGa3(BO3)4 were compared. The Raman spectra of the obtained solid solutions HoFe3–xGax(BO3)4 were studied in a wide temperature range (T = 10–400 K). The vibrational spectra and eigenvectors of the HoFe3Ga(BO3)4 and HoGa3(BO3)4 in R32 phase and HoFe3Ga(BO3)4 in P3121 phase were calculated within density functional theory. The features of the Raman spectra of HoFe2Ga(BO3)4, HoFe2.5Ga0.5(BO3)4, HoFe3(BO3)4 crystals associated with the R32 → P3121 structural phase transition, which have a strong dependence on the degree of substitution x, were investigated. Peculiarities of the Raman spectra, which are associated with magnetic ordering in HoFe1.5Ga1.5(BO3)4, HoFe2Ga(BO3)4, and HoFe2.5Ga0.5(BO3)4 crystals, were detected.
中文翻译：
HoFe 3– x Ga x（BO 3）4固溶体中与镓成分有关的结构相变：晶体生长，结构和拉曼光谱研究
的固溶体单晶Höfe广场3- X嘎X（BO 3）4与X = 0时，使用助熔剂法合成得到的0.5％，1，1.5和3。详细描述了合成条件。使用X射线粉末衍射分析在几个温度点（303、403和503 K）研究了每个合成样品的结构特性。比较了获得的样品和“纯”化合物HoFe 3（BO 3）4和HoGa 3（BO 3）4的结构参数。固溶体HoFe 3– x的拉曼光谱Ga x（BO 3）4在较宽的温度范围内（T = 10–400 K）被研究。振动光谱和Höfe广场的特征向量3镓（BO 3）4和HOGA 3（BO 3）4在[R 32相和Höfe广场3镓（BO 3）4在P 3 1 21相中密度泛函理论内计算。HoFe 2 Ga（BO 3）4，HoFe 2.5 Ga 0.5的拉曼光谱特征研究了与R 32→ P 3 1 21结构相变有关的（BO 3）4，HoFe 3（BO 3）4晶体，它们对取代度x的依赖性强。拉曼光谱的奇特性与HoFe 1.5 Ga 1.5（BO 3）4，HoFe 2 Ga（BO 3）4和HoFe 2.5 Ga 0.5（BO 3）4中的磁有序有关 检测到晶体。
更新日期：2020-01-23
中文翻译：
HoFe 3– x Ga x（BO 3）4固溶体中与镓成分有关的结构相变：晶体生长，结构和拉曼光谱研究
的固溶体单晶Höfe广场3- X嘎X（BO 3）4与X = 0时，使用助熔剂法合成得到的0.5％，1，1.5和3。详细描述了合成条件。使用X射线粉末衍射分析在几个温度点（303、403和503 K）研究了每个合成样品的结构特性。比较了获得的样品和“纯”化合物HoFe 3（BO 3）4和HoGa 3（BO 3）4的结构参数。固溶体HoFe 3– x的拉曼光谱Ga x（BO 3）4在较宽的温度范围内（T = 10–400 K）被研究。振动光谱和Höfe广场的特征向量3镓（BO 3）4和HOGA 3（BO 3）4在[R 32相和Höfe广场3镓（BO 3）4在P 3 1 21相中密度泛函理论内计算。HoFe 2 Ga（BO 3）4，HoFe 2.5 Ga 0.5的拉曼光谱特征研究了与R 32→ P 3 1 21结构相变有关的（BO 3）4，HoFe 3（BO 3）4晶体，它们对取代度x的依赖性强。拉曼光谱的奇特性与HoFe 1.5 Ga 1.5（BO 3）4，HoFe 2 Ga（BO 3）4和HoFe 2.5 Ga 0.5（BO 3）4中的磁有序有关 检测到晶体。
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