Strongly coloured thiocyanate frameworks with perovskite-analogue structures

Cliffe, Matthew J.; Keyzer, Evan N.; Dunstan, Matthew T.; Ahmad, Shahab; De Volder, Michael F. L.; Deschler, Felix; Morris, Andrew J.; Grey, Clare P.

doi:10.1039/C8SC04082F

Strongly coloured thiocyanate frameworks with perovskite-analogue structures

Journal Article · Fri Oct 26 00:00:00 EDT 2018 · Chemical Science

DOI:https://doi.org/10.1039/C8SC04082F· OSTI ID:1481039

^[1]; ^[1]; ^[1]; Ahmad, Shahab ^[2]; ^[2]; Deschler, Felix ^[3]; ^[4]; ^[1]

Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, UK
Institute for Manufacturing, Department of Engineering, University of Cambridge, Cambridge CB3 0FS, UK
Department of Physics, University of Cambridge, Cambridge CB3 0HE, UK
School of Metallurgy and Materials, University of Birmingham, Birmingham, UK

We report the first examples of thiocyanate-based analogues of the cyanide Prussian blue compounds, M^III[Bi(SCN)₆], M = Fe, Cr, Sc. These compounds adopt the primitive cubic pcu topology and show strict cation order. Optical absorption measurements show these compounds have band gaps within the visible and near IR region, suggesting that they may be useful for applications where light harvesting is key, such as photocatalysis. We also show that Cr[Bi(SCN)₆] can reversibly uptake water into its framework structure pointing towards the possibility of using these frameworks for host/guest chemistry.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: European Research Council (ERC); Natural Sciences and Engineering Research Council of Canada (NSERC); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1481039

Alternate ID(s):: OSTI ID: 1624969

Journal Information:: Chemical Science, Journal Name: Chemical Science Journal Issue: 3 Vol. 10; ISSN 2041-6520; ISSN CSHCBM

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (41)

Physics and Applications of Bismuth Ferrite Catalan, Gustau; Scott, James F. Advanced Materials, Vol. 21, Issue 24 https://doi.org/10.1002/adma.200802849	journal	June 2009
The Hexakis(thiocyanato)ferrate(III) Ion: a Coordination Chemistry Classic Reveals an Interesting Geometry Pattern for the Thiocyanate Ligands Addison, Anthony W.; Butcher, Raymond J.; Homonnay, Zoltán European Journal of Inorganic Chemistry, Vol. 2005, Issue 12 https://doi.org/10.1002/ejic.200400867	journal	June 2005
Eine neue Methode zur Bestimmung des Wismuts Mahr, C. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 208, Issue 3 https://doi.org/10.1002/zaac.19322080311	journal	October 1932
S-Thiocyanato- und N-Isothiocyanato-Bindungsisomerie in den Kristallstrukturen von RbCd(SCN)3 und CsCd(SCN)3 Thiele, G.; Messer, D. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 464, Issue 1 https://doi.org/10.1002/zaac.19804640124	journal	May 1980
The Layered Coordination Polymer Bi(SCN)3·1/2H2O Koch, Gregor; Ruck, Michael Zeitschrift für anorganische und allgemeine Chemie, Vol. 636, Issue 11 https://doi.org/10.1002/zaac.201000154	journal	May 2010
Crystal structure of cesium sodium hexathiocyanatobismuthate Cs2Na[Bi(SCN)6] and characterization of Cs2Na[Bi(SCN)6−x Cl x ] and Cs2Na[Bi2(SCN)9−x Cl x ] complexes by X-ray powder diffraction Bukowska-Strzyżewska, M.; Cygański, A.; Maniukiewicz, W. Journal of Chemical Crystallography, Vol. 24, Issue 7 https://doi.org/10.1007/BF01666089	journal	July 1994
Next-Generation Multifunctional Electrochromic Devices Cai, Guofa; Wang, Jiangxin; Lee, Pooi See Accounts of Chemical Research, Vol. 49, Issue 8 https://doi.org/10.1021/acs.accounts.6b00183	journal	July 2016
Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium Metal–Organic Frameworks Morris, William; Volosskiy, Boris; Demir, Selcuk Inorganic Chemistry, Vol. 51, Issue 12, p. 6443-6445 https://doi.org/10.1021/ic300825s	journal	June 2012
The crystal structure of Prussian Blue: Fe4[Fe(CN)6]3.xH2O Buser, H. J.; Schwarzenbach, D.; Petter, W. Inorganic Chemistry, Vol. 16, Issue 11, p. 2704-2710 https://doi.org/10.1021/ic50177a008	journal	November 1977
A Homoleptic Copper(II)−Thiocyanato Linear Chain White, Christopher A.; Yap, Glenn P. A.; Raju, N. P. Inorganic Chemistry, Vol. 38, Issue 11 https://doi.org/10.1021/ic990083o	journal	May 1999
Electrochromism in the mixed-valence hexacyanides. 1. Voltammetric and spectral studies of the oxidation and reduction of thin films of Prussian blue Ellis, D.; Eckhoff, M.; Neff, V. D. The Journal of Physical Chemistry, Vol. 85, Issue 9 https://doi.org/10.1021/j150609a026	journal	April 1981
Guest-Dependent Negative Thermal Expansion in Nanoporous Prussian Blue Analogues M ^II Pt ^IV (CN) ₆ · x {H ₂ O} (0 ≤ x ≤ 2; M = Zn, Cd) Goodwin, Andrew L.; Chapman, Karena W.; Kepert, Cameron J. Journal of the American Chemical Society, Vol. 127, Issue 51 https://doi.org/10.1021/ja056460f	journal	December 2005
Order−Disorder Antiferroelectric Phase Transition in a Hybrid Inorganic−Organic Framework with the Perovskite Architecture Jain, Prashant; Dalal, Naresh S.; Toby, Brian H. Journal of the American Chemical Society, Vol. 130, Issue 32 https://doi.org/10.1021/ja801952e	journal	August 2008
Dicyanometallates as Model Extended Frameworks Hill, Joshua A.; Thompson, Amber L.; Goodwin, Andrew L. Journal of the American Chemical Society, Vol. 138, Issue 18 https://doi.org/10.1021/jacs.5b13446	journal	April 2016
Synthesis of Defect Perovskites (He _{2– x} □ _x )(CaZr)F ₆ by Inserting Helium into the Negative Thermal Expansion Material CaZrF ₆ Hester, Brett R.; dos Santos, António M.; Molaison, Jamie J. Journal of the American Chemical Society, Vol. 139, Issue 38 https://doi.org/10.1021/jacs.7b07860	journal	September 2017
Chemically diverse and multifunctional hybrid organic–inorganic perovskites Li, Wei; Wang, Zheming; Deschler, Felix Nature Reviews Materials, Vol. 2, Issue 3 https://doi.org/10.1038/natrevmats.2016.99	journal	February 2017
Efficient planar heterojunction perovskite solar cells by vapour deposition Liu, Mingzhen; Johnston, Michael B.; Snaith, Henry J. Nature, Vol. 501, Issue 7467, p. 395-398 https://doi.org/10.1038/nature12509	journal	September 2013
Compositional dependence of anomalous thermal expansion in perovskite-like ABX ₃ formates Collings, Ines E.; Hill, Joshua A.; Cairns, Andrew B. Dalton Transactions, Vol. 45, Issue 10 https://doi.org/10.1039/C5DT03263F	journal	January 2016
An extended Tolerance Factor approach for organic–inorganic perovskites Kieslich, Gregor; Sun, Shijing; Cheetham, Anthony K. Chemical Science, Vol. 6, Issue 6 https://doi.org/10.1039/C5SC00961H	journal	January 2015
Order–disorder phase transition in the first thiocyanate-bridged double perovskite-type coordination polymer: [NH ₄ ] ₂ [NiCd(SCN) ₆ ] Xie, Kai-Ping; Xu, Wei-Jian; He, Chun-Ting CrystEngComm, Vol. 18, Issue 24 https://doi.org/10.1039/C6CE00898D	journal	January 2016
Columnar shifts as symmetry-breaking degrees of freedom in molecular perovskites Boström, Hanna L. B.; Hill, Joshua A.; Goodwin, Andrew L. Physical Chemistry Chemical Physics, Vol. 18, Issue 46 https://doi.org/10.1039/C6CP05730F	journal	January 2016
Synthesis, structure and light scattering properties of tetraalkylammonium metal isothiocyanate salts Savard, Didier; Leznoff, Daniel B. Dalton Transactions, Vol. 42, Issue 42 https://doi.org/10.1039/c3dt50974e	journal	January 2013
Beamline I11 at Diamond: A new instrument for high resolution powder diffraction Thompson, S. P.; Parker, J. E.; Potter, J. Review of Scientific Instruments, Vol. 80, Issue 7 https://doi.org/10.1063/1.3167217	journal	July 2009
Linear response approach to the calculation of the effective interaction parameters in the LDA + U method Cococcioni, Matteo; de Gironcoli, Stefano Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035105	journal	January 2005
Intrinsic activation energy for twin-wall motion in the ferroelastic perovskite CaTiO 3 Lee, W. T.; Salje, E. K. H.; Goncalves-Ferreira, L. Physical Review B, Vol. 73, Issue 21 https://doi.org/10.1103/PhysRevB.73.214110	journal	June 2006
Spectral and Fermi surface properties from Wannier interpolation Yates, Jonathan R.; Wang, Xinjie; Vanderbilt, David Physical Review B, Vol. 75, Issue 19 https://doi.org/10.1103/PhysRevB.75.195121	journal	May 2007
Effect of Cr substitution on the electronic structure of CuAl 1 − x Cr x O 2 Scanlon, David O.; Walsh, Aron; Morgan, Benjamin J. Physical Review B, Vol. 79, Issue 3 https://doi.org/10.1103/PhysRevB.79.035101	journal	January 2009
Low-dimensional quantum magnetism in Cu ( NCS ) 2 : A molecular framework material Cliffe, Matthew J.; Lee, Jeongjae; Paddison, Joseph A. M. Physical Review B, Vol. 97, Issue 14 https://doi.org/10.1103/PhysRevB.97.144421	journal	April 2018
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
ISODISPLACE : a web-based tool for exploring structural distortions Campbell, Branton J.; Stokes, Harold T.; Tanner, David E. Journal of Applied Crystallography, Vol. 39, Issue 4 https://doi.org/10.1107/S0021889806014075	journal	July 2006
OLEX2 : a complete structure solution, refinement and analysis program Dolomanov, Oleg V.; Bourhis, Luc J.; Gildea, Richard J. Journal of Applied Crystallography, Vol. 42, Issue 2 https://doi.org/10.1107/S0021889808042726	journal	January 2009
A profile refinement method for nuclear and magnetic structures Rietveld, H. M. Journal of Applied Crystallography, Vol. 2, Issue 2, p. 65-71 https://doi.org/10.1107/S0021889869006558	journal	June 1969
Unit-cell refinement from powder diffraction scans Pawley, G. S. Journal of Applied Crystallography, Vol. 14, Issue 6 https://doi.org/10.1107/S0021889881009618	journal	December 1981
Triaquahexathiocyanatobismuthlanthanum Dihydrate, [Bi(SCN)6La(H2O)3].2H2O, and Triaquahexathiocyanatobismuthneodymium Dihydrate, [Bi(SCN)6Nd(H2O)3].2H2O Maniukiewicz, W.; Sieron, L.; Bukowska-Strzyzewska, M. Acta Crystallographica Section C Crystal Structure Communications, Vol. 52, Issue 4 https://doi.org/10.1107/S0108270195013801	journal	April 1996
Octahedral Tilting in Perovskites. I. Geometrical Considerations Woodward, P. M. Acta Crystallographica Section B Structural Science, Vol. 53, Issue 1 https://doi.org/10.1107/S0108768196010713	journal	February 1997
The classification of tilted octahedra in perovskites Glazer, A. M. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 11 https://doi.org/10.1107/S0567740872007976	journal	November 1972
Fast X-ray powder diffraction on I11 at Diamond Thompson, Stephen P.; Parker, Julia E.; Marchal, Julien Journal of Synchrotron Radiation, Vol. 18, Issue 4 https://doi.org/10.1107/S0909049511013641	journal	May 2011
Crystal structure refinement with SHELXL Sheldrick, George M. Acta Crystallographica Section C Structural Chemistry, Vol. 71, Issue 1, p. 3-8 https://doi.org/10.1107/S2053229614024218	journal	January 2015
SHELXT – Integrated space-group and crystal-structure determination Sheldrick, George M. Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 1, p. 3-8 https://doi.org/10.1107/S2053273314026370	journal	January 2015
A group-theoretical approach to enumerating magnetoelectric and multiferroic couplings in perovskites Senn, Mark S.; Bristowe, Nicholas C. Acta Crystallographica Section A Foundations and Advances, Vol. 74, Issue 4 https://doi.org/10.1107/S2053273318007441	journal	July 2018
First principles methods using CASTEP Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6 https://doi.org/10.1524/zkri.220.5.567.65075	journal	January 2005

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