Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites

Fabini, Douglas H.; Siaw, Ting Ann; Stoumpos, Constantinos C.; Laurita, Geneva; Olds, Daniel; Page, Katharine; Hu, Jerry G.; Kanatzidis, Mercouri G.; Han, Songi; Seshadri, Ram

doi:10.1021/jacs.7b09536

Title: Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites

Journal Article · Thu Nov 02 00:00:00 EDT 2017 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.7b09536· OSTI ID:1599744

^[1]; Siaw, Ting Ann ^[2];

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^[5]; Hu, Jerry G. ^[1];

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Univ. of California, Santa Barbara, CA (United States). Dept. of Materials and Materials Research Lab.
Univ. of California, Santa Barbara, CA (United States). Dept. of Chemistry and Biochemistry
Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry and Argonne-Northwestern Solar Energy Research Center
Bates College, Lewiston, ME (United States). Dept. of Chemistry and Biochemistry
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Scattering Division
Univ. of California, Santa Barbara, CA (United States). Dept. of Chemistry and Biochemistry and Dept. of Chemical Engineering
Univ. of California, Santa Barbara, CA (United States). Dept. of Materials and Materials Research Lab.; Univ. of California, Santa Barbara, CA (United States). Dept. of Chemistry and Biochemistry

The role of organic molecular cations in the high-performance perovskite photovoltaic absorbers, methylammonium lead iodide (MAPbI₃) and formamidinium lead iodide (FAPbI₃), has been an enigmatic subject of great interest. Beyond aiding in the ease of processing of thin films for photovoltaic devices, there have been suggestions that many of the remarkable properties of the halide perovskites can be attributed to the dipolar nature and the dynamic behavior of these cations. Herein, we determine the dynamics of the molecular cations in FAPbI₃ between 4 K and 340 K and the nature of their interaction with the surrounding inorganic cage using a combination of solid state nuclear magnetic resonance and dielectric spectroscopies, neutron scattering, calorimetry, and ab initio calculations. Detailed comparisons with the reported temperature dependence of the dynamics of MAPbI₃ are then carried out which reveal the molecular ions in the two different compounds to exhibit very similar rotation rates (≈8 ps) at room temperature, despite differences in other temperature regimes. For FA, rotation about the N···N axis, which reorients the molecular dipole, is the dominant motion in all phases, with an activation barrier of ≈21 meV in the ambient phase, compared to ≈110 meV for the analogous dipole reorientation of MA. Geometrical frustration of the molecule–cage interaction in FAPbI₃ produces a disordered γ-phase and subsequent glassy freezing at yet lower temperatures. Hydrogen bonds suggested by atom–atom distances from neutron total scattering experiments imply a substantial role for the molecules in directing structure and dictating properties. The temperature dependence of reorientation of the dipolar molecular cations systematically described here can clarify various hypotheses including those of large-polaron charge transport and fugitive electron spin polarization that have been invoked in the context of these unusual materials.

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Research Organization:: Univ. of California, Santa Barbara, CA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0012541; DGE-1144085; AC05-00OR22725; AC02-06CH11357; DMR-1720256; CNS-0960316

OSTI ID:: 1599744

Journal Information:: Journal of the American Chemical Society, Vol. 139, Issue 46; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 108 works

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References (98)

New Light on an Old Story: Perovskites Go Solar Lotsch, Bettina V. Angewandte Chemie International Edition, Vol. 53, Issue 3 https://doi.org/10.1002/anie.201309368	journal	December 2013
The Renaissance of Halide Perovskites and Their Evolution as Emerging Semiconductors Stoumpos, Constantinos C.; Kanatzidis, Mercouri G. Accounts of Chemical Research, Vol. 48, Issue 10 https://doi.org/10.1021/acs.accounts.5b00229	journal	September 2015
Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design Saparov, Bayrammurad; Mitzi, David B. Chemical Reviews, Vol. 116, Issue 7 https://doi.org/10.1021/acs.chemrev.5b00715	journal	March 2016
Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects Fabini, Douglas H.; Labram, John G.; Lehner, Anna J. Inorganic Chemistry, Vol. 56, Issue 1 https://doi.org/10.1021/acs.inorgchem.6b01539	journal	September 2016
Nuclear resonance in crystals Purcell, E. M. Physica, Vol. 17, Issue 3-4 https://doi.org/10.1016/0031-8914(51)90069-9	journal	March 1951
Proton Spin—Lattice Relaxation Temperature Dependence in Ammonium Bromide Woessner, D. E.; Snowden, B. S. The Journal of Chemical Physics, Vol. 47, Issue 2 https://doi.org/10.1063/1.1711903	journal	July 1967
Two-dimensional ${}^{13}C$ NMR study of orientational ordering in solid $C_{60}$ Blinc, R.; Seliger, J.; Dolinšek, J. Physical Review B, Vol. 49, Issue 7 https://doi.org/10.1103/PhysRevB.49.4993	journal	February 1994
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051 https://doi.org/10.1021/ja809598r	journal	May 2009
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites Lee, M. M.; Teuscher, J.; Miyasaka, T. Science, Vol. 338, Issue 6107, p. 643-647 https://doi.org/10.1126/science.1228604	journal	October 2012
Cesium-containing triple cation perovskite solar cells: improved stability, reproducibility and high efficiency Saliba, Michael; Matsui, Taisuke; Seo, Ji-Youn Energy & Environmental Science, Vol. 9, Issue 6 https://doi.org/10.1039/C5EE03874J	journal	January 2016
CH3NH3PbX3, ein Pb(II)-System mit kubischer Perowskitstruktur / CH3NH3PbX3, a Pb(II)-System with Cubic Perovskite Structure Weber, Dieter Zeitschrift für Naturforschung B, Vol. 33, Issue 12 https://doi.org/10.1515/znb-1978-1214	journal	December 1978
Calorimetric and IR spectroscopic studies of phase transitions in methylammonium trihalogenoplumbates (II)† Onoda-Yamamuro, Noriko; Matsuo, Takasuke; Suga, Hiroshi Journal of Physics and Chemistry of Solids, Vol. 51, Issue 12 https://doi.org/10.1016/0022-3697(90)90021-7	journal	January 1990
Dielectric and Thermodynamic Signatures of Low-Temperature Glassy Dynamics in the Hybrid Perovskites CH ₃ NH ₃ PbI ₃ and HC(NH ₂ ) ₂ PbI ₃ Fabini, Douglas H.; Hogan, Tom; Evans, Hayden A. The Journal of Physical Chemistry Letters, Vol. 7, Issue 3 https://doi.org/10.1021/acs.jpclett.5b02821	journal	January 2016
Dynamic disorder in methylammoniumtrihalogenoplumbates (II) observed by millimeter‐wave spectroscopy Poglitsch, A.; Weber, D. The Journal of Chemical Physics, Vol. 87, Issue 11, p. 6373-6378 https://doi.org/10.1063/1.453467	journal	December 1987
Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites Bakulin, Artem A.; Selig, Oleg; Bakker, Huib J. The Journal of Physical Chemistry Letters, Vol. 6, Issue 18 https://doi.org/10.1021/acs.jpclett.5b01555	journal	August 2015
Dielectric study of CH3NH3PbX3 (X = Cl, Br, I) Onoda-Yamamuro, Noriko; Matsuo, Takasuke; Suga, Hiroshi Journal of Physics and Chemistry of Solids, Vol. 53, Issue 7 https://doi.org/10.1016/0022-3697(92)90121-S	journal	July 1992
Dielectric Studies on CH ₃ NH ₃ PbX ₃ (X = Cl and Br) Single Cystals Maeda, Masaki; Hattori, Maki; Hotta, Akifumi Journal of the Physical Society of Japan, Vol. 66, Issue 5 https://doi.org/10.1143/JPSJ.66.1508	journal	May 1997
Reentrant Structural and Optical Properties and Large Positive Thermal Expansion in Perovskite Formamidinium Lead Iodide Fabini, Douglas H.; Stoumpos, Constantinos C.; Laurita, Geneva Angewandte Chemie International Edition, Vol. 55, Issue 49 https://doi.org/10.1002/anie.201609538	journal	November 2016
Dielectric Response: Answer to Many Questions in the Methylammonium Lead Halide Solar Cell Absorbers Anusca, Irina; Balčiūnas, Sergejus; Gemeiner, Pascale Advanced Energy Materials, Vol. 7, Issue 19 https://doi.org/10.1002/aenm.201700600	journal	May 2017
Interplay between organic cations and inorganic framework and incommensurability in hybrid lead-halide perovskite ${CH}_{3} {NH}_{3} {PbBr}_{3}$ Guo, Yinsheng; Yaffe, Omer; Paley, Daniel W. Physical Review Materials, Vol. 1, Issue 4 https://doi.org/10.1103/PhysRevMaterials.1.042401	journal	September 2017
From soft harmonic phonons to fast relaxational dynamics in ${CH}_{3} {NH}_{3} {PbBr}_{3}$ Swainson, I. P.; Stock, C.; Parker, S. F. Physical Review B, Vol. 92, Issue 10 https://doi.org/10.1103/PhysRevB.92.100303	journal	September 2015
Rotational dynamics of organic cations in the CH ₃ NH ₃ PbI ₃ perovskite Chen, Tianran; Foley, Benjamin J.; Ipek, Bahar Physical Chemistry Chemical Physics, Vol. 17, Issue 46 https://doi.org/10.1039/C5CP05348J	journal	January 2015
The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells Leguy, Aurelien M. A.; Frost, Jarvist Moore; McMahon, Andrew P. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8124	journal	May 2015
Unexpected Cation Dynamics in the Low-Temperature Phase of Methylammonium Lead Iodide: The Need for Improved Models Drużbicki, Kacper; Pinna, Roberto Simone; Rudić, Svemir The Journal of Physical Chemistry Letters, Vol. 7, Issue 22 https://doi.org/10.1021/acs.jpclett.6b01822	journal	November 2016
Polar rotor scattering as atomic-level origin of low mobility and thermal conductivity of perovskite CH3NH3PbI3 Li, Bing; Kawakita, Yukinobu; Liu, Yucheng Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms16086	journal	June 2017
Cation rotation in methylammonium lead halides Wasylishen, R. E.; Knop, Osvald; Macdonald, J. B. Solid State Communications, Vol. 56, Issue 7 https://doi.org/10.1016/0038-1098(85)90959-7	journal	November 1985
Alkylammonium lead halides. Part 2. CH ₃ NH ₃ PbX ₃ (X = Cl, Br, I) perovskites: cuboctahedral halide cages with isotropic cation reorientation Knop, Osvald; Wasylishen, Roderick E.; White, Mary Anne Canadian Journal of Chemistry, Vol. 68, Issue 3 https://doi.org/10.1139/v90-063	journal	March 1990
Molecular Motions and Phase Transitions in Solid CH₃NH₃PbX₃ (X = C1, Br, I) as Studied by NMR and NQR Xu, Qiang; Eguchi, Taro; Nakayama, Hirokazu Zeitschrift für Naturforschung A, Vol. 46, Issue 3 https://doi.org/10.1515/zna-1991-0305	journal	January 1991
Persistent Dopants and Phase Segregation in Organolead Mixed-Halide Perovskites Rosales, Bryan A.; Men, Long; Cady, Sarah D. Chemistry of Materials, Vol. 28, Issue 19 https://doi.org/10.1021/acs.chemmater.6b01874	journal	August 2016
Multinuclear NMR as a tool for studying local order and dynamics in CH ₃ NH ₃ PbX ₃ (X = Cl, Br, I) hybrid perovskites Roiland, Claire; Trippé-Allard, Gaelle; Jemli, Khaoula Physical Chemistry Chemical Physics, Vol. 18, Issue 39 https://doi.org/10.1039/C6CP02947G	journal	January 2016
Symmetry, Dynamics, and Defects in Methylammonium Lead Halide Perovskites Franssen, Wouter M. J.; van Es, Sverre G. D.; Dervişoğlu, Rıza The Journal of Physical Chemistry Letters, Vol. 8, Issue 1 https://doi.org/10.1021/acs.jpclett.6b02542	journal	December 2016
Electron–Rotor Interaction in Organic–Inorganic Lead Iodide Perovskites Discovered by Isotope Effects Gong, Jue; Yang, Mengjin; Ma, Xiangchao The Journal of Physical Chemistry Letters, Vol. 7, Issue 15 https://doi.org/10.1021/acs.jpclett.6b01199	journal	July 2016
Role of hydrogen-bonding and its interplay with octahedral tilting in CH ₃ NH ₃ PbI ₃ Lee, Jung-Hoon; Bristowe, Nicholas C.; Bristowe, Paul D. Chemical Communications, Vol. 51, Issue 29 https://doi.org/10.1039/C5CC00979K	journal	January 2015
Molecular disorder and translation/rotation coupling in the plastic crystal phase of hybrid perovskites Even, J.; Carignano, M.; Katan, C. Nanoscale, Vol. 8, Issue 12 https://doi.org/10.1039/C5NR06386H	journal	January 2016
A close examination of the structure and dynamics of HC(NH ₂ ) ₂ PbI ₃ by MD simulations and group theory Carignano, M. A.; Saeed, Y.; Aravindh, S. Assa Physical Chemistry Chemical Physics, Vol. 18, Issue 39 https://doi.org/10.1039/C6CP02917E	journal	January 2016
Energy Landscape of Molecular Motion in Cubic Methylammonium Lead Iodide from First-Principles Bechtel, Jonathon S.; Seshadri, Ram; Van der Ven, Anton The Journal of Physical Chemistry C, Vol. 120, Issue 23 https://doi.org/10.1021/acs.jpcc.6b03570	journal	June 2016
Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites Lee, Jung-Hoon; Bristowe, Nicholas C.; Lee, June Ho Chemistry of Materials, Vol. 28, Issue 12 https://doi.org/10.1021/acs.chemmater.6b00968	journal	June 2016
The nature of hydrogen-bonding interaction in the prototypic hybrid halide perovskite, tetragonal CH3NH3PbI3 Lee, June Ho; Lee, Jung-Hoon; Kong, Eui-Hyun Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep21687	journal	February 2016
Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties Stoumpos, Constantinos C.; Malliakas, Christos D.; Kanatzidis, Mercouri G. Inorganic Chemistry, Vol. 52, Issue 15, p. 9019-9038 https://doi.org/10.1021/ic401215x	journal	July 2013
Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K Weller, Mark T.; Weber, Oliver J.; Henry, Paul F. Chemical Communications, Vol. 51, Issue 20 https://doi.org/10.1039/C4CC09944C	journal	January 2015
Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH ₂ ) ₂ ]PbI ₃ , at 298 K Weller, Mark T.; Weber, Oliver J.; Frost, Jarvist M. The Journal of Physical Chemistry Letters, Vol. 6, Issue 16 https://doi.org/10.1021/acs.jpclett.5b01432	journal	July 2015
Phase behaviour and composition in the formamidinium–methylammonium hybrid lead iodide perovskite solid solution Weber, O. J.; Charles, B.; Weller, M. T. Journal of Materials Chemistry A, Vol. 4, Issue 40 https://doi.org/10.1039/C6TA06607K	journal	January 2016
Entropy-driven structural transition and kinetic trapping in formamidinium lead iodide perovskite Chen, Tianran; Foley, Benjamin J.; Park, Changwon Science Advances, Vol. 2, Issue 10 https://doi.org/10.1126/sciadv.1601650	journal	October 2016
Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study Sun, Shijing; Deng, Zeyu; Wu, Yue Chemical Communications, Vol. 53, Issue 54 https://doi.org/10.1039/C7CC00995J	journal	January 2017
Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide Whitfield, P. S.; Herron, N.; Guise, W. E. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep35685	journal	October 2016
Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells Frost, Jarvist M.; Butler, Keith T.; Brivio, Federico Nano Letters, Vol. 14, Issue 5 https://doi.org/10.1021/nl500390f	journal	April 2014
Charge Carriers in Hybrid Organic–Inorganic Lead Halide Perovskites Might Be Protected as Large Polarons Zhu, X. -Y.; Podzorov, V. The Journal of Physical Chemistry Letters, Vol. 6, Issue 23 https://doi.org/10.1021/acs.jpclett.5b02462	journal	November 2015
Screening in crystalline liquids protects energetic carriers in hybrid perovskites Zhu, H.; Miyata, K.; Fu, Y. Science, Vol. 353, Issue 6306 https://doi.org/10.1126/science.aaf9570	journal	September 2016
Switchable S = 1/2 and J = 1/2 Rashba bands in ferroelectric halide perovskites Kim, M.; Im, J.; Freeman, A. J. Proceedings of the National Academy of Sciences, Vol. 111, Issue 19 https://doi.org/10.1073/pnas.1405780111	journal	April 2014
Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI ₃ and CsPbI ₃ : Implications for Main-Group Halide Perovskite Photovoltaics Brgoch, Jakoah; Lehner, Anna J.; Chabinyc, Michael The Journal of Physical Chemistry C, Vol. 118, Issue 48 https://doi.org/10.1021/jp508880y	journal	November 2014
Hybrid Germanium Iodide Perovskite Semiconductors: Active Lone Pairs, Structural Distortions, Direct and Indirect Energy Gaps, and Strong Nonlinear Optical Properties Stoumpos, Constantinos C.; Frazer, Laszlo; Clark, Daniel J. Journal of the American Chemical Society, Vol. 137, Issue 21 https://doi.org/10.1021/jacs.5b01025	journal	May 2015
Dynamic Stereochemical Activity of the Sn ²⁺ Lone Pair in Perovskite CsSnBr ₃ Fabini, Douglas H.; Laurita, Geneva; Bechtel, Jonathon S. Journal of the American Chemical Society, Vol. 138, Issue 36 https://doi.org/10.1021/jacs.6b06287	journal	September 2016
Organic Cations Might Not Be Essential to the Remarkable Properties of Band Edge Carriers in Lead Halide Perovskites Zhu, Haiming; Trinh, M. Tuan; Wang, Jue Advanced Materials, Vol. 29, Issue 1 https://doi.org/10.1002/adma.201603072	journal	October 2016
Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite Beecher, Alexander N.; Semonin, Octavi E.; Skelton, Jonathan M. ACS Energy Letters, Vol. 1, Issue 4 https://doi.org/10.1021/acsenergylett.6b00381	journal	October 2016
Chemical tuning of dynamic cation off-centering in the cubic phases of hybrid tin and lead halide perovskites Laurita, Geneva; Fabini, Douglas H.; Stoumpos, Constantinos C. Chemical Science, Vol. 8, Issue 8 https://doi.org/10.1039/C7SC01429E	journal	January 2017
Local Polar Fluctuations in Lead Halide Perovskite Crystals Yaffe, Omer; Guo, Yinsheng; Tan, Liang Z. Physical Review Letters, Vol. 118, Issue 13 https://doi.org/10.1103/PhysRevLett.118.136001	journal	March 2017
Structural Instabilities Related to Highly Anharmonic Phonons in Halide Perovskites Marronnier, Arthur; Lee, Heejae; Geffroy, Bernard The Journal of Physical Chemistry Letters, Vol. 8, Issue 12 https://doi.org/10.1021/acs.jpclett.7b00807	journal	June 2017
Structural origins of broadband emission from layered Pb–Br hybrid perovskites Smith, Matthew D.; Jaffe, Adam; Dohner, Emma R. Chemical Science, Vol. 8, Issue 6 https://doi.org/10.1039/C7SC01590A	journal	January 2017
How Important Is the Organic Part of Lead Halide Perovskite Photovoltaic Cells? Efficient CsPbBr ₃ Cells Kulbak, Michael; Cahen, David; Hodes, Gary The Journal of Physical Chemistry Letters, Vol. 6, Issue 13 https://doi.org/10.1021/acs.jpclett.5b00968	journal	June 2015
Inorganic caesium lead iodide perovskite solar cells Eperon, Giles E.; Paternò, Giuseppe M.; Sutton, Rebecca J. Journal of Materials Chemistry A, Vol. 3, Issue 39 https://doi.org/10.1039/C5TA06398A	journal	January 2015
CsSnBr ₃ , A Lead-Free Halide Perovskite for Long-Term Solar Cell Application: Insights on SnF ₂ Addition Gupta, Satyajit; Bendikov, Tatyana; Hodes, Gary ACS Energy Letters, Vol. 1, Issue 5 https://doi.org/10.1021/acsenergylett.6b00402	journal	October 2016
Cesium Lead Halide Perovskites with Improved Stability for Tandem Solar Cells Beal, Rachel E.; Slotcavage, Daniel J.; Leijtens, Tomas The Journal of Physical Chemistry Letters, Vol. 7, Issue 5 https://doi.org/10.1021/acs.jpclett.6b00002	journal	February 2016
Vapour-Deposited Cesium Lead Iodide Perovskites: Microsecond Charge Carrier Lifetimes and Enhanced Photovoltaic Performance Hutter, Eline M.; Sutton, Rebecca J.; Chandrashekar, Sanjana ACS Energy Letters, Vol. 2, Issue 8 https://doi.org/10.1021/acsenergylett.7b00591	journal	August 2017
Molecular Motions in Solid CD ₃ NH ₃ PbBr ₃ as Studied by ¹ H NMR Xu, Qiang; Eguchi, Taro; Nakayama, Hirokazu Bulletin of the Chemical Society of Japan, Vol. 65, Issue 8 https://doi.org/10.1246/bcsj.65.2264	journal	August 1992
Proton NMR T 1 Studies in Methylammonium TrichlorO Stannate(II) (CH 3 NH 3 SnCl 3 ) Senthil Kumaran, S.; Ramesh, K. P.; Ramakrishna, J. Phase Transitions, Vol. 75, Issue 6 https://doi.org/10.1080/01411590290029854	journal	January 2002
Mechanism of the order-disorder phase transition, and glassy behavior in the metal-organic framework [(CH3)2NH2]Zn(HCOO)3 Besara, T.; Jain, P.; Dalal, N. S. Proceedings of the National Academy of Sciences, Vol. 108, Issue 17 https://doi.org/10.1073/pnas.1102079108	journal	April 2011
Role of Amine–Cavity Interactions in Determining the Structure and Mechanical Properties of the Ferroelectric Hybrid Perovskite [NH ₃ NH ₂ ]Zn(HCOO) ₃ Kieslich, Gregor; Forse, Alexander C.; Sun, Shijing Chemistry of Materials, Vol. 28, Issue 1 https://doi.org/10.1021/acs.chemmater.5b04143	journal	December 2015
Understanding Ferroelectricity in the Pb-Free Perovskite-Like Metal–Organic Framework [(CH ₃ ) ₂ NH ₂ ]Zn(HCOO) ₃ : Dielectric, 2D NMR, and Theoretical Studies Abhyankar, Nandita; Kweon, Jin Jung; Orio, Maylis The Journal of Physical Chemistry C, Vol. 121, Issue 11 https://doi.org/10.1021/acs.jpcc.7b00596	journal	March 2017
Formation of Glasses from Liquids and Biopolymers Angell, C. A. Science, Vol. 267, Issue 5206 https://doi.org/10.1126/science.267.5206.1924	journal	March 1995
Relaxation Effects in Nuclear Magnetic Resonance Absorption Bloembergen, N.; Purcell, E. M.; Pound, R. V. Physical Review, Vol. 73, Issue 7 https://doi.org/10.1103/PhysRev.73.679	journal	April 1948
Cation Dynamics in Mixed-Cation (MA) _x (FA) _{1– x} PbI ₃ Hybrid Perovskites from Solid-State NMR Kubicki, Dominik J.; Prochowicz, Daniel; Hofstetter, Albert Journal of the American Chemical Society, Vol. 139, Issue 29 https://doi.org/10.1021/jacs.7b04930	journal	July 2017
Electro-optics of perovskite solar cells Lin, Qianqian; Armin, Ardalan; Nagiri, Ravi Chandra Raju Nature Photonics, Vol. 9, Issue 2 https://doi.org/10.1038/nphoton.2014.284	journal	December 2014
Effect of deuteration on hydrogen bonds Rao, C. N. Ramachandra Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 71, Issue 0 https://doi.org/10.1039/f19757100980	journal	January 1975
Static and dynamic structures of CD3ND3GeCl3 studied by TOF high resolution neutron powder diffraction and solid state NMR Yamada, Koji; Mikawa, Keiko; Okuda, Tsutomu Journal of the Chemical Society, Dalton Transactions, Issue 10 https://doi.org/10.1039/b201611g	journal	April 2002
Orientational ordering, tilting and lone-pair activity in the perovskite methylammonium tin bromide, CH₃NH₃SnBr₃ Swainson, Ian; Chi, Lisheng; Her, Jae-Hyuk Acta Crystallographica Section B Structural Science, Vol. 66, Issue 4, p. 422-429 https://doi.org/10.1107/S0108768110014734	journal	June 2010
Hydrogen-Bond Distances to Halide Ions in Organic and Organometallic Crystal Structures: Up-to-date Database Study Steiner, T. Acta Crystallographica Section B Structural Science, Vol. 54, Issue 4 https://doi.org/10.1107/S0108768197014821	journal	August 1998
Cs _{1– x} Rb _x PbCl ₃ and Cs _{1– x} Rb _x PbBr ₃ Solid Solutions: Understanding Octahedral Tilting in Lead Halide Perovskites Linaburg, Matthew R.; McClure, Eric T.; Majher, Jackson D. Chemistry of Materials, Vol. 29, Issue 8 https://doi.org/10.1021/acs.chemmater.6b05372	journal	April 2017
Octahedral Rotation Preferences in Perovskite Iodides and Bromides Young, Joshua; Rondinelli, James M. The Journal of Physical Chemistry Letters, Vol. 7, Issue 5 https://doi.org/10.1021/acs.jpclett.6b00094	journal	February 2016
Terahertz power Sherwin, Mark Nature, Vol. 420, Issue 6912 https://doi.org/10.1038/420131a	journal	November 2002
Visualization of Atomic-Scale Motions in Materials via Femtosecond X-Ray Scattering Techniques Lindenberg, Aaron M.; Johnson, Steven L.; Reis, David A. Annual Review of Materials Research, Vol. 47, Issue 1 https://doi.org/10.1146/annurev-matsci-070616-124152	journal	July 2017
Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH ₃ NH ₃ PbI ₃ Zheng, Fan; Tan, Liang Z.; Liu, Shi Nano Letters, Vol. 15, Issue 12 https://doi.org/10.1021/acs.nanolett.5b01854	journal	November 2015
Temperature Dependence of 207 Pb MAS Spectra of Solid Lead Nitrate. An Accurate, Sensitive Thermometer for Variable-Temperature MAS Bielecki, Anthony; Burum, Douglas P. Journal of Magnetic Resonance, Series A, Vol. 116, Issue 2 https://doi.org/10.1006/jmra.1995.0010	journal	October 1995
Inductively coupled NMR probe for versatile dynamic nuclear polarization operation at 7T: Observation of 61±2% 1H polarization at 4K Siaw, Ting Ann; Walker, Shamon A.; Armstrong, Brandon D. Journal of Magnetic Resonance, Vol. 221 https://doi.org/10.1016/j.jmr.2012.05.017	journal	August 2012
A versatile and modular quasi optics-based 200 GHz dual dynamic nuclear polarization and electron paramagnetic resonance instrument Siaw, Ting Ann; Leavesley, Alisa; Lund, Alicia Journal of Magnetic Resonance, Vol. 264 https://doi.org/10.1016/j.jmr.2015.12.012	journal	March 2016
LMFIT: Non-Linear Least-Square Minimization and Curve-Fitting for Python Newville, Matthew; Stensitzki, Till; Allen, Daniel B. Zenodo https://doi.org/10.5281/zenodo.11813	software	September 2014
The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS Neuefeind, Jörg; Feygenson, Mikhail; Carruth, John Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 287 https://doi.org/10.1016/j.nimb.2012.05.037	journal	September 2012
Treatment of hydrogen background in bulk and nanocrystalline neutron total scattering experiments Page, Katharine; White, Claire E.; Estell, Eben G. Journal of Applied Crystallography, Vol. 44, Issue 3 https://doi.org/10.1107/S0021889811001609	journal	May 2011
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals Farrow, C. L.; Juhas, P.; Liu, J. W. Journal of Physics: Condensed Matter, Vol. 19, Issue 33 https://doi.org/10.1088/0953-8984/19/33/335219	journal	July 2007
EXPGUI , a graphical user interface for GSAS Toby, Brian H. Journal of Applied Crystallography, Vol. 34, Issue 2 https://doi.org/10.1107/S0021889801002242	journal	April 2001
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976

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