A natural rutle sample was measured by in situ high-temperature X-ray diffraction (XRD) patterns, as well as Raman and Fourier transform infrared (FTIR). Crystal structure is refined on the sample with 1.4 mol.% Fe and 510±120 ppmw. H₂O. The unit-cell and TiO₆ octahedral volumes are expanded by 0.7%–0.8°/o for Fe³⁺ incorporation, as compared with the reported Ti-pure samples. The volumetric thermal expansion coefficient (α, K⁻¹) could be approximated as a linear function of T (K): 4.95(3)×10⁻⁹×T+21.54(5)×10⁻⁶, with the averaged value α₀=30.48(5)×10⁻⁶ K⁻¹, in the temperature range of 300–1 500 K. The internal Ti-O stretching (A_1g and B_2g) and O-Ti-O bending (E_g) modes show ‘red shift’, whereas the multi-phonon process exhibits ‘blue shift’ at elevated temperature. The rotational mode (B_1g) for TiO₆ octahedra is nearly insensitive to temperature variations. The OH-stretching bands at 3 279 and 3 297 cm⁻¹ are measured by high-temperature spectroscopy experiments. Both the IR-active and Raman-active OH-stretching modes shift to lower frequencies at higher temperature, with the signal intensities decreasing. And after quenching, we expect about 43% dehydration around 873 K, and 85% dehydration at 1 273 K for this hydrous sample.

通过原位高温X射线衍射（XRD）图以及拉曼和傅立叶变换红外（FTIR）测量了天然的金红石样品。用1.4摩尔％的铁和510±120 ppmw的样品细化晶体结构。ħ ₂ O的单元-细胞和TiO ₆八面体体积0.7％-0.8°/ o表示的Fe膨胀³⁺掺入，相比与文献报道的Ti-纯样品。体积热膨胀系数（α，K ^-1）可以近似为T（K）的线性函数：4.95（3）×10 ^-9 ×T + 21.54（5）×10 ^-6，平均值为α ₀ = 30.48（5）×10 ^-6 K ^-1，在300–1 500 K的温度范围内。内部Ti-O拉伸（A _{1 g}和B _{2 g}）和O-Ti-O弯曲（E _g）模式显示出“红移”，而多声子过程在高温下表现出“蓝移”。TiO ₆八面体的旋转模式（B _{1 g}）对温度变化几乎不敏感。在3279和3297 cm ^-1的OH拉伸带通过高温光谱实验测量。在较高温度下，IR活性和拉曼活性OH拉伸模式都转移到较低的频率，信号强度降低。淬火后，我们预计该含水样品在873 K附近脱水约43％，在1 273 K脱水约85％。