Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2022-02-23 , DOI: 10.1016/j.saa.2022.121076 Weihong Xue 1 , Kuan Zhai 2 , Hu Wang 3 , Xiang Wu 3 , Wen Wen 4 , Shuangmeng Zhai 1
Raman spectra and X-ray diffraction patterns of Mg2P2O7 polymorphs (α- and β-phase) were investigated at various temperatures up to 1073 K at ambient pressure. Typical Raman spectra and X-ray diffraction patterns were observed for the reversible phase transition between low-temperature α-Mg2P2O7 and high- temperature β-Mg2P2O7 during heating and cooling. The effect of temperature on the Raman vibrations for the two Mg2P2O7 polymorphs was quantitatively analyzed. All the observed Raman active bands of the two Mg2P2O7 polymorphs showed linear temperature dependence with different slopes. The quantitative temperature dependences of the Raman bands are −4.01 × 10−2 ∼ 1.94 × 10−2 and −2.31 × 10−2 ∼ -0.44 × 10−2 cm−1 K−1 for α- and β-Mg2P2O7, respectively. The force constant evolution of [P2O7]4− stretching vibrations and the temperature derivatives for both α- and β-Mg2P2O7 were also determined. The thermal expansion coefficient of β-Mg2P2O7 was estimated at 2.97(8) × 10−5 K−1. Hence the isobaric mode Grüneisen parameters of β-Mg2P2O7 were calculated.
中文翻译:
不同温度下 α- 和 β-Mg2P2O7 的拉曼光谱和 X 射线衍射研究
在环境压力下,在高达 1073 K 的各种温度下研究了 Mg 2 P 2 O 7多晶型物(α-和 β-相)的拉曼光谱和 X 射线衍射图。在加热和冷却过程中,观察到低温 α-Mg 2 P 2 O 7和高温 β-Mg 2 P 2 O 7之间的可逆相变的典型拉曼光谱和 X 射线衍射图。定量分析了温度对两种Mg 2 P 2 O 7多晶型物的拉曼振动的影响。两个 Mg 2的所有观察到的拉曼活性谱带P 2 O 7多晶型物显示出具有不同斜率的线性温度依赖性。对于α-和β-Mg 2 P ,拉曼谱带的定量温度依赖性为-4.01 × 10 -2 ∼ 1.94 × 10 -2和-2.31 × 10 -2 ∼ -0.44 × 10 -2 cm -1 K -1 2 O 7,分别。[P 2 O 7 ] 4−伸缩振动的力常数演化和 α- 和 β-Mg 2 P 2 O 7的温度导数也被确定了。β-Mg 2 P 2 O 7的热膨胀系数估计为2.97(8) × 10 -5 K -1。因此计算了β-Mg 2 P 2 O 7的等压模式Grüneisen 参数。