Syntheses and crystal structures of a new family of hybrid perovskites: C5H14N2·ABr3·0.5H2O (A = K, Rb, Cs)

Sarah Ferrandin; Alexandra M. Z. Slawin; William T. A. Harrison

doi:10.1107/S2056989019010338

Syntheses and crystal structures of a new family of hybrid perovskites: C₅H₁₄N₂·ABr₃·0.5H₂O (A = K, Rb, Cs)

Sarah Ferrandin, Alexandra M. Z. Slawin, William T. A. Harrison

Research output: Contribution to journal › Article › peer-review

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Abstract

The syntheses and crystal structures of three hybrid perovskites, viz. poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-potassium] hemihydrate], {(C₅H₁₄N₂)[KBr₃]·0.5H₂O}_n, (I), poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-rubidium] hemihydrate], {(C₅H₁₄N₂)[RbBr₃]·0.5H₂O}_n, (II), and poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-caesium] hemihydrate], {(C₅H₁₄N₂)[CsBr₃]·0.5H₂O}_n, (III), are described. These isostructural (space group Amm2) phases contain a three-dimensional, corner-sharing network of distorted ABr₆ octahedra (A = K, Rb, Cs) with the same topology as the classical perovskite structure. The doubly protonated C₅H₁₄N₂²⁺ cations occupy interstices bounded by eight octahedra and the water molecules lie in square sites bounded by four octahedra. N—H⋯Br, N—H⋯(Br,Br), N—H⋯O and O—H⋯Br hydrogen bonds consolidate the structures.

Original language	English
Pages (from-to)	1243-1248
Number of pages	6
Journal	Acta Crystallographica Section E
Volume	75
Issue number	8
Early online date	26 Jul 2019
DOIs	https://doi.org/10.1107/S2056989019010338
Publication status	Published - Aug 2019

Keywords

Crystal structure
Hybrid perovskite
Hydrogen bonding

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Syntheses and crystal structures of a new family of hybrid perovskites: C5H14N2·ABr3·0.5H2O (A = K, Rb, Cs) (dataset)
Ferrandin, S. (Creator), Slawin, A. M. Z. (Creator) & Harrison, W. T. A. (Creator), Cambridge Crystallographic Data Centre, 2019
https://dx.doi.org/10.5517/ccdc.csd.cc235j83 and 2 more links, https://dx.doi.org/10.5517/ccdc.csd.cc235j94, https://dx.doi.org/10.5517/ccdc.csd.cc235jb5 (show fewer)
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@article{58090fe5024549a6a1d367928e33d71c,

title = "Syntheses and crystal structures of a new family of hybrid perovskites: C5H14N2·ABr3·0.5H2O (A = K, Rb, Cs)",

abstract = "The syntheses and crystal structures of three hybrid perovskites, viz. poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-potassium] hemihydrate], {(C5H14N2)[KBr3]·0.5H2O}n, (I), poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-rubidium] hemihydrate], {(C5H14N2)[RbBr3]·0.5H2O}n, (II), and poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-caesium] hemihydrate], {(C5H14N2)[CsBr3]·0.5H2O}n, (III), are described. These isostructural (space group Amm2) phases contain a three-dimensional, corner-sharing network of distorted ABr6 octahedra (A = K, Rb, Cs) with the same topology as the classical perovskite structure. The doubly protonated C5H14N22+ cations occupy interstices bounded by eight octahedra and the water molecules lie in square sites bounded by four octahedra. N—H⋯Br, N—H⋯(Br,Br), N—H⋯O and O—H⋯Br hydrogen bonds consolidate the structures.",

keywords = "Crystal structure, Hybrid perovskite, Hydrogen bonding",

author = "Sarah Ferrandin and Slawin, {Alexandra M. Z.} and Harrison, {William T. A.}",

year = "2019",

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doi = "10.1107/S2056989019010338",

language = "English",

volume = "75",

pages = "1243--1248",

journal = "Acta Crystallographica Section E",

issn = "2056-9890",

publisher = "International Union of Crystallography",

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TY - JOUR

T1 - Syntheses and crystal structures of a new family of hybrid perovskites

T2 - C5H14N2·ABr3·0.5H2O (A = K, Rb, Cs)

AU - Ferrandin, Sarah

AU - Slawin, Alexandra M. Z.

AU - Harrison, William T. A.

PY - 2019/8

Y1 - 2019/8

N2 - The syntheses and crystal structures of three hybrid perovskites, viz. poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-potassium] hemihydrate], {(C5H14N2)[KBr3]·0.5H2O}n, (I), poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-rubidium] hemihydrate], {(C5H14N2)[RbBr3]·0.5H2O}n, (II), and poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-caesium] hemihydrate], {(C5H14N2)[CsBr3]·0.5H2O}n, (III), are described. These isostructural (space group Amm2) phases contain a three-dimensional, corner-sharing network of distorted ABr6 octahedra (A = K, Rb, Cs) with the same topology as the classical perovskite structure. The doubly protonated C5H14N22+ cations occupy interstices bounded by eight octahedra and the water molecules lie in square sites bounded by four octahedra. N—H⋯Br, N—H⋯(Br,Br), N—H⋯O and O—H⋯Br hydrogen bonds consolidate the structures.

AB - The syntheses and crystal structures of three hybrid perovskites, viz. poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-potassium] hemihydrate], {(C5H14N2)[KBr3]·0.5H2O}n, (I), poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-rubidium] hemihydrate], {(C5H14N2)[RbBr3]·0.5H2O}n, (II), and poly[1-methylpiperizine-1,4-diium [tri-μ-bromido-caesium] hemihydrate], {(C5H14N2)[CsBr3]·0.5H2O}n, (III), are described. These isostructural (space group Amm2) phases contain a three-dimensional, corner-sharing network of distorted ABr6 octahedra (A = K, Rb, Cs) with the same topology as the classical perovskite structure. The doubly protonated C5H14N22+ cations occupy interstices bounded by eight octahedra and the water molecules lie in square sites bounded by four octahedra. N—H⋯Br, N—H⋯(Br,Br), N—H⋯O and O—H⋯Br hydrogen bonds consolidate the structures.

KW - Crystal structure

KW - Hybrid perovskite

KW - Hydrogen bonding

U2 - 10.1107/S2056989019010338

DO - 10.1107/S2056989019010338

M3 - Article

SN - 2056-9890

VL - 75

SP - 1243

EP - 1248

JO - Acta Crystallographica Section E

JF - Acta Crystallographica Section E

IS - 8

ER -

Syntheses and crystal structures of a new family of hybrid perovskites: C5H14N2·ABr3·0.5H2O (A = K, Rb, Cs)

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Syntheses and crystal structures of a new family of hybrid perovskites: C5H14N2·ABr3·0.5H2O (A = K, Rb, Cs) (dataset)

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Syntheses and crystal structures of a new family of hybrid perovskites: C₅H₁₄N₂·ABr₃·0.5H₂O (A = K, Rb, Cs)