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Crystal structure and monoclinic distortion of glaserite-type Ba3MnSi2O8
Journal of Solid State Chemistry ( IF 3.2 ) Pub Date : 2018-07-03 , DOI: 10.1016/j.jssc.2018.07.001
Maxim Avdeev , Qingbo Xia , Matthew Sale , Morgan Allison , Chris D. Ling

Crystal structure and magnetic properties of glaserite-type Ba3MnSi2O8 were investigated using variable temperature neutron powder diffraction and magnetometry. At room temperature the composition is hexagonal and the crystal structure is best described by the P-3m1 space group (a~ 5.7 Å, c~ 7.3 Å) with the apical oxygen atom modelled on a split site. On cooling below ~ 250 K the structure undergoes a phase transition into a monoclinic C2/c form (√3ahex, ahex, 2chex, β~ 90°). Analysing diffraction data in terms of symmetry-adapted distortion modes suggests that the transition is primarily driven by increasing in-plane displacements of O1, which in turn results in the coupled tilting of [SiO4] and [MnO6] octahedra and in-plane displacements of Ba1 atoms. Magnetic susceptibility measurements and neutron powder diffraction data show no evidence for long-range magnetic ordering down to 1.6 K, although the development of magnetic diffuse scattering suggests that a magnetic transition may take place at lower temperature.



中文翻译:

钙铁矿型Ba 3 MnSi 2 O 8的晶体结构和单斜畸变

利用变温中子粉末衍射和磁强计研究了方晶型Ba 3 MnSi 2 O 8的晶体结构和磁性在室温下,其组成为六边形,晶体结构最好用P -3 m 1空间群(a〜5.7Å,c〜7.3Å)描述,其顶部氧原子模拟在分裂位点上。下面冷却〜250 k中结构经历相转变到单斜晶ç 2 / ç形式(√3a十六进制,一个十六进制,2C六角,β〜90°)。根据对称变形模式分析衍射数据表明,转变主要是由O1的面内位移增加引起的,这反过来导致[SiO 4 ]和[MnO 6 ]八面体与面内耦合倾斜Ba1原子的位移。磁化率测量和中子粉末衍射数据没有显示低至1.6 K的远距离磁有序证据,尽管磁扩散散射的发展表明在较低温度下可能发生磁跃迁。

更新日期:2018-07-12
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