Neutron diffraction is one of the best methods for structural analysis of a complex, layered perovskite material with low symmetry by accurately detecting the oxygen positions through octahedral tilting. In this research, the crystal structure of NdSrMn₂O_5+δ was identified through X-ray diffraction (XRD) and neutron powder diffraction (NPD) at room temperature (RT), which indicated the formation of a layered structure in orthorhombic symmetry in the Pmmm (no. 47) space group. Rietveld refinement of the neutron diffraction data has confirmed the orthorhombic symmetry with unit cell parameters (a = 3.8367 (1) Å, b = 3.8643 (2) Å, and c = 7.7126 (1) Å), atomic positions, and oxygen occupancy. Thermogravimetric analysis revealed the total weight loss of about 0.10% for 20–950°C temperature, which occurred mainly to create oxygen vacancies at high temperatures. Rietveld analyses concurred with the XRD and neutron data allowing correlation of occupancy factors of the oxygen sites.

中文翻译：

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中子粉末衍射和热重分析研究新型层状钙钛矿NdSrMn2O5 +δ的结构和热演化

中子衍射是通过八面体倾斜精确检测氧位置来对复杂的，低对称性的钙钛矿材料进行结构分析的最佳方法之一。本研究通过室温（RT）的X射线衍射（XRD）和中子粉末衍射（NPD）鉴定了NdSrMn ₂ O _{5+ δ}的晶体结构，这表明形成了正交各向异性的层状结构。所述PMMM（无。47）间隔基。Rietveld对中子衍射数据的完善证实了具有晶胞参数的正交晶体对称性（a  = 3.8367（1）Å，b  = 3.8643（2）Å，和c = 7.7126（1）Å），原子位置和氧占有率。热重分析表明，在20–950°C的温度下，总重量损失约为0.10％，这主要是在高温下产生了氧空位。Rietveld分析同意XRD和中子数据，从而可以确定氧位的占用因子。