The Crystal Structure of Methylammonium Chloride

Hughes, E. W.; Lipscomb, William N.

doi:10.1021/ja01214a029

Cited by 70 publications

(60 citation statements)

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“…CsPbI 3 , CsPbBr 3 , and CsPbCl 3 prefer an orthorhombic (Pnma) δ-phase 37,38 . The crystal structure of CH 3 NH 3 I, CH 3 NH 3 Br, and CH 3 NH 3 Cl organic salts correspond to α ′ -tetragonal (P4/nmm) phase at room temperature [39][40][41] .…”

Section: Basic Conceptsmentioning

confidence: 99%

Ionization Energy as a Stability Criterion for Halide Perovskites

Zheng

Rubel

2017

J. Phys. Chem. C

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Instability of hybrid organic-inorganic halide perovskites hinders their development for photovoltaic applications. First-principle calculations are used for evaluation of a decomposition reaction enthalpy of hybrid halide perovskites, which is linked to experimentally observed degradation of device characteristics. However, simple criteria for predicting stability of halide perovskites are lacking since Goldschmidt's tolerance and octahedral geometrical factors do not fully capture formability of those perovskites. In this paper, we extend the Born-Haber cycle to partition the reaction enthalpy of various perovskite structures into lattice, ionization, and molecularization energy components. The analysis of various contributions to the reaction enthalpy points to an ionization energy of a molecule and a cage as an additional criterion for predicting chemical trends in stability of hybrid halide perovskites. Prospects of finding new perovskite structures with improved chemical stability aimed for photovoltaic applications are discussed.

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Section: Basic Conceptsmentioning

confidence: 99%

Ionization Energy as a Stability Criterion for Halide Perovskites

Zheng

Rubel

2017

J. Phys. Chem. C

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“…* Some of these values are 1.46 s /~ in methylamine hydrochloride (Hughes & Lipscomb, 1946), 1.50 A in mono-and trimethylamine boron trifluorides (Geller & Hoard, 1950, 1951, 1.50 /~ in I)L-alanine (Donohue, 1950), 1-49 A in geranylanine hydrochloride (Jeffrey, 1945), 1-49 A in T~-threonine (Shoemaker, Donohue, Schomaker & Corey, 1950), 1.51 /~ and 1-48 A in fl-glycylglycine (Hughes & Moore, 1948), 1.46 .~ and 1.47 /~ in potassium benzyl penicillin (Pitt, 1952). It is of interest to compare this interpretation of the hydrogen bonds with a Fourier projection (Fig.…”

Section: Structure Of the --150 ° C Modificationmentioning

confidence: 99%

On the crystal structures of methylamine

Atoji¹,

Lipscomb²

1953

Acta Crystallogr

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“…Since the introduction of the least-squares method into crystallography (Hughes, 1941)and the statistical treatment of errors (Hughes & Lipscomb, 1946;Cruickshank, 1949) these procedures have been widely used. They are particularly suitable for use in highspeed computers on which a large number of cycles of refinement can readily be made with relatively little output.…”

Section: Remarks On Least-squares Proceduresmentioning

confidence: 99%

“…The inclusion of weighting factors in the expressions for the standard deviations of bond distances is of great importance (Hughes & Lipscomb, 1946). Unfortunately, the Fourier method of computing standard deviations (Hughes & Lipscomb, 1946;Cruickshank, 1949) is not usually modified to include weights related in at least a general way to standard deviations of the observations.…”

Section: (D) Errorsmentioning

confidence: 99%