Pressure-Induced Hydrogen Bond Symmetrization in Babingtonite

被引:0
作者
Liu, Yungui [1 ,2 ,3 ]
Li, Xiang [4 ,6 ]
Qian, Cheng [2 ]
Mueller, Susanne [4 ]
Skrzynska, Katarzyna [4 ,5 ]
Gallego-Parra, Samuel [4 ]
Garbarino, Gaston [4 ]
Chumakov, Aleksandr [4 ]
Kupenko, Ilya [4 ]
Wu, Xiang [2 ]
机构
[1] Hebei GEO Univ, Coll Gems & Mat Technol, Shijiazhuang 050031, Peoples R China
[2] China Univ Geosci, State Key Lab Geol Proc & Mineral Resources, Wuhan 430074, Peoples R China
[3] Hebei GEO Univ, Hebei Key Lab Green Dev Rock Mineral Mat, Shijiazhuang 050031, Peoples R China
[4] European Synchrotron, European Synchrotron Radiat Facil, F-38043 Grenoble, France
[5] Univ Silesia, Fac Nat Sci, Inst Earth Sci, PL-41200 Sosnowiec, Poland
[6] Univ Munster, Inst Mineral, D-48149 Munster, Germany
基金
中国国家自然科学基金; 美国国家科学基金会;
关键词
SPIN TRANSITION; EPSILON-FEOOH; INFRARED-ABSORPTION; MOSSBAUER; ICE;
D O I
10.1021/acs.inorgchem.5c00522
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
Hydrogen bond symmetrization and electronic spin transition of iron under pressure are key factors in understanding the physical properties and behaviors of Fe- and H-bearing minerals. However, the coexistence of these two effects may often result in inconsistent interpretations. Babingtonite is characterized by prominent hydrogen bonds and diverse iron oxidation states within its crystal structure. These features make it an ideal subject for studying the interactions between hydrogen bond symmetrization and spin transitions of iron. Here, we conducted high-pressure infrared absorption spectroscopy, single-crystal X-ray diffraction, and Mossbauer spectroscopy experiments on babingtonite to investigate the behaviors of hydrogen bonds and spin states of iron. Pressure-induced hydrogen bond symmetrization occurs at approximately 22 GPa in babingtonite, while no spin transition of iron is detected up to 40 GPa. Our results show that the notable deformation of the unit cell and the kink in the trend of the hydrogen-bonded O-O distance with increasing pressure provide insightful evidence for hydrogen bond symmetrization. The symmetrical rigid configuration of the hydrogen bond leads to increased distortion in the neighboring Fe3+-O octahedron. These findings will contribute to the determination of hydrogen bond symmetrization through crystallographic structural analysis, partly overcoming the challenge of accurately locating hydrogen positions using X-ray diffraction.
引用
收藏
页码:7570 / 7579
页数:10
相关论文
共 52 条
[1]  
Agilent, 2014, CRYSALIS PRO
[2]   Pressure calibration of diamond anvil Raman gauge to 310 GPa [J].
Akahama, Yuichi ;
Kawamura, Haruki .
JOURNAL OF APPLIED PHYSICS, 2006, 100 (04)
[3]   X-ray Rietveld and 57Fe Mossbauer study of babingtonite from Kouragahana, Shimane Peninsula, Japan [J].
Akasaka, Masahide ;
Kimura, Takehiko ;
Nagashima, Mariko .
JOURNAL OF MINERALOGICAL AND PETROLOGICAL SCIENCES, 2013, 108 (03) :121-130
[4]   EosFit7c and a Fortran module (library) for equation of state calculations [J].
Angel, Ross J. ;
Gonzalez-Platas, Javier ;
Alvaro, Matteo .
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, 2014, 229 (05) :405-419
[5]   Infrared absorption study of the hydrogen-bond symmetrization in ice to 110 GPa [J].
Aoki, K ;
Yamawaki, H ;
Sakashita, M ;
Fujihisa, H .
PHYSICAL REVIEW B, 1996, 54 (22) :15673-15677
[6]   Thermal and nuclear quantum effects in the hydrogen bond dynamical symmetrization phase transition of δ-AlOOH [J].
Bronstein, Yael ;
Depondt, Philippe ;
Finocchi, Fabio .
EUROPEAN JOURNAL OF MINERALOGY, 2017, 29 (03) :385-395
[7]   Synthesis, Anti-tumor Activity, and Interaction with DNA of Two Substituted Benzyltin Complexes [J].
Chen Le ;
Deng Xin ;
Tan Yu-Xing ;
Zhang Fu-Xing ;
Kuang Dai-Zhi ;
Jiang Wu-Jiu .
CHINESE JOURNAL OF INORGANIC CHEMISTRY, 2022, 38 (06) :1081-1089
[8]  
CHIDAMBARAM R, 1991, CURR SCI INDIA, V60, P397
[9]   Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations [J].
Dewaele, Agnes ;
Torrent, Marc ;
Loubeyre, Paul ;
Mezouar, Mohamed .
PHYSICAL REVIEW B, 2008, 78 (10)
[10]   OLEX2: a complete structure solution, refinement and analysis program [J].
Dolomanov, Oleg V. ;
Bourhis, Luc J. ;
Gildea, Richard J. ;
Howard, Judith A. K. ;
Puschmann, Horst .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2009, 42 :339-341