火星上多水合硫酸盐矿床的候选矿物成分 rozenite (FeSO4·4H2O) 的低温晶体学和振动特性,American Mineralogist

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火星上多水合硫酸盐矿床的候选矿物成分 rozenite (FeSO4·4H2O) 的低温晶体学和振动特性
American Mineralogist ( IF 2.7 ) Pub Date : 2023-06-01 , DOI: 10.2138/am-2022-8502
Johannes M. Meusburger _{1,

2,

3} , Karen A. Hudson-Edwards ₁ , Chiu C. Tang ₂ , Eamonn T. Connolly ₂ , Rich A. Crane ₁ , A. Dominic Fortes ₃

Affiliation

Rozenite (FeSO4·4H2O) 是火星地表和地下多水合硫酸盐沉积物的候选矿物成分。为了更好地了解其在火星表面普遍存在的温度条件下的行为，并帮助其在正在进行和未来的漫游者任务中进行识别，我们对矿物的结构和特性进行了实验和计算相结合的研究。我们收集了 21–290 K 温度范围内的中子粉末衍射数据、室温同步加速器 X 射线数据和拉曼光谱。此外，对蔷薇石的振动特性进行了第一性原理计算，以帮助解释拉曼光谱。我们发现，与最近的拉曼光谱研究相比，在 21 和 290 K 之间没有相变。

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Low-temperature crystallography and vibrational properties of rozenite (FeSO4·4H2O), a candidate mineral component of the polyhydrated sulfate deposits on Mars

Rozenite (FeSO4·4H2O) is a candidate mineral component of the polyhydrated sulfate deposits on the surface and in the subsurface of Mars. To better understand its behavior at temperature conditions prevailing on the Martian surface and aid its identification in ongoing and future Rover missions, we have carried out a combined experimental and computational study of the mineral’s structure and properties. We collected neutron powder diffraction data at temperatures ranging from 21–290 K, room-temperature synchrotron X-ray data and Raman spectra. Moreover, first-principles calculations of the vibrational properties of rozenite were carried out to aid the interpretation of the Raman spectra. We found, in contrast to a recent Raman spectroscopic study, that there are no phase transitions between 21 and 290 K. We confirm the heavy atom structure reported in the literature (space group P21/n) to be correct and present, for the first time, an unconstrained determination of the H atom positions by means of high-resolution neutron powder diffraction, and report the complete crystal structure at 290 and 21 K. The anisotropy of the thermal expansion of the lattice vectors is αa:αb:αc = 1.00:2.19:1.60 at 285 K. Subsequent analysis of the thermal expansion tensor revealed highly anisotropic behavior as reflected in negative thermal expansion approximately ||〈101〉 and ratios of the tensor eigenvalues of α1:α2:α3 = −1:3.74:5.40 at 285 K. Lastly, we demonstrated how combining Raman spectroscopy and X-ray diffraction of the same sample sealed inside a capillary with complementary first-principles calculations yields accurate reference Raman spectra. This workflow enables the construction of a reliable Raman spectroscopic database for planetary exploration, which will be invaluable to shed light on the geological past as well as in identifying resources for the future colonization of planetary bodies throughout the solar system.

更新日期：2023-06-02

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