Dimethylammonium copper formate [(CH<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>)<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>NH<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>]Cu(HCOO)<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML

Wang, Zhenxing; Jain, Prashant K.; Choi, Kwang‐Yong; Tol, Johan van; Cheetham, Anthony K.; Kroto, Harold W.; Koo, Hyun‐Joo; Zhou, H. D.; Hwang, Jeonghun; Choi, Eun Sang; Whangbo, Myung‐Hwan; Dalal, Naresh S.

doi:10.1103/physrevb.87.224406

Cited by 68 publications

(50 citation statements)

References 43 publications

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“…5 Cu is special, as in other AMFF series . The Jahn–Teller Cu 2+ ions are 4+2 elongated octahedral, so the framework is composed of zigzag Cu‐formate chains by short basal Cu−O HCOO bonds further linked by the long axial Cu−O HCOO ones (Figure S6b, 6c, Supporting Information).…”

Section: Figurementioning

confidence: 80%

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A Variety of Phase‐Transition Behaviors in a Niccolite Series of [NH₃(CH₂)₄NH₃][M(HCOO)₃]₂

Shang

Chen

et al. 2016

Chemistry A European J

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A niccolite series of [bnH2 2+][M(HCOO)3]2 (bnH2 2+=1,4‐butyldiammonium) shows four kinds of metal‐dependent phase transitions, from high temperature para‐electric phases to low‐temperature ferro‐, antiferro‐, glass‐like, and para‐electric phases. The conformational flexibility of bnH2 2+ and the different size, mass, and bonding character of the metal ion lead to various disorder‐order transitions of bnH2 2+ in the lattice and relevant framework modulations, thus different phase transitions and dielectric responses. The magnetic members display a coexistence or combination of electric and magnetic orderings in the low‐temperature region.

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Section: Figurementioning

confidence: 80%

“…For 5 Cu, the Cu‐formate framework consists of Cu–OCHO–Cu zigzag chains linked by the long axial Cu−O formate bonds. It thus exhibits low‐dimensional magnetism . The χ versus T trace displayed a broad maximum around 43 K due to the strong intra‐chain AF coupling.…”

Section: Figurementioning

confidence: 99%

A Variety of Phase‐Transition Behaviors in a Niccolite Series of [NH₃(CH₂)₄NH₃][M(HCOO)₃]₂

Shang

Chen

et al. 2016

Chemistry A European J

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“…As such, the A‐site cation has filled with the [HC(NH 2 ) 2 ]

^{+}

N {({CH}_{3})}_{4}^{+}

, C 3 H 8 N + , and [NH 4 ] + cations, and the M‐site with a variety of metal ions. Examples of some of these include the [(CH 2 ) 2 NH 2 ][M(HCOO) 3 ] (M = Mg, Mn, Fe, Co, Ni, Cu, Zn), [(CH 2 ) 3 NH 2 ][Mn(HCOO) 3 ], [HC(NH 2 ) 2 M(HCOO) 3 ] (M = Mg, Mn, Zn), [NH 4 ][M(HCOO) 3 ] (M = Sc to Zn), [N(CH 3 ) 4 )][Mn(N 3 ) 3 ], (CD 3 ) 2 ND 2 [Mn(DCO 2 ) 3 ], [C 3 H 8 N][M(HCOO) 3 ], and [C 2 H 5 NH 3 ][Na 0.5 Fe 0.5 (HCOO) 3 ] . In all these cases, the HCOO − organic anion replaces the halogen Y − in AMY 3 .…”

Section: Discussionmentioning

confidence: 99%

Methylammonium Lead Trihalide Perovskite Solar Cell Semiconductors Are Not Organometallic: A Perspective

Varadwaj

2017

Helv. Chim. Acta

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Methylammonium lead trihalide perovskite solar cells (CH3NH3PbY3, where Y = I(3 − x)Brx = 1 – 3, I(3 − x)Clx = 1 – 3, Br(3 − x)Clx = 1 – 3, and IBrCl) are photonic semiconducting materials. Researches on various fundamental and technological aspects of these materials are extensively on‐going to make them stable environmentally and for commercialization. Research studies addressing these materials as organometallic are massively and repeatedly appearing in reputable and high‐profile peer‐reviewed journal publications (viz. Energy and Environmental Science, Nature Chemistry, Nature Communication, Advanced Materials, Science, ACS Nano, ACS Energy Letters, and in many other chemistry and materials based international journals). Herein, I candidly addresses the question: whether should scientists in the perovskite and nanomaterials science communities refer CH3NH3PbY3, as well as other perovskite derivatives falling into the same category, as organometallic?

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“…In addition, the combination of metal(-oxide) nodes and organic linkers may lead to the emergence of low dimensional physics. 16,20,21,23,29 Furthermore, both covalent and noncovalent interactions are essential to reproduce the equilibrium structure and thus also the unit cell. These interactions and the interplay between them are of fundamental importance to explain the breathing phenomena of some MOFs.…”

mentioning

confidence: 99%

Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework

et al. 2015

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Modeling the flexibility of metal-organic frameworks (MOFs) requires the computation of mechanical properties from first principles, e.g. for screening of materials in a database, for gaining insight in structural transformations, and for force field development. However, this paper shows that computations with periodic density functional theory are challenged by the flexibility of these materials: guidelines from experience with standard solid state calculations cannot be simply transfered to flexible porous frameworks. Our test case, the MIL-47(V) material, has a large-pore and a narrow-pore shape. The effect of Pulay stress (cf. Pulay forces) leads to drastic errors for a simple structure optimization of the flexible MIL-47(V) material. Pulay stress is an artificial stress that tends to lower the volume and is caused by the finite size of the plane wave basis set. We have investigated the importance of this Pulay stress, of symmetry breaking, and of k-point sampling on (a) the structure optimization, and (b) mechanical properties such as elastic constants and bulk modulus, of both the large-pore and narrow-pore structure of MIL-47(V). We found that, in the structure optimization, Pulay effects should be avoided by using a fitting procedure, where an equation of state E(V) (EOS) is fit to a series of energy versus volume points. Manual symmetry breaking could successfully lower MIL-47(V)'s energy by distorting the vanadium-oxide distances in the vanadyl chains and by rotating the benzene linkers. For the mechanical properties, the curvature of the EOS curve was compared with the Reuss bulk modulus, derived from the elastic tensor in the harmonic approximation. Errors induced by anharmonicity, the eggbox effect, and Pulay effects propagate into the Reuss modulus. The strong coupling of the unit cell axes when the unit cell deforms expresses itself in numerical instability of the Reuss modulus. For a flexible material, it is therefore advisible to resort to the EOS fit procedure.

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Dimethylammonium copper formate [(CH3)2NH2]Cu(HCOO)
Zhenxing Wang
¹
,
Prashant K. Jain
²
,
Kwang‐Yong Choi
³

et al.

Cited by 68 publications

References 43 publications

A Variety of Phase‐Transition Behaviors in a Niccolite Series of [NH₃(CH₂)₄NH₃][M(HCOO)₃]₂

A Variety of Phase‐Transition Behaviors in a Niccolite Series of [NH₃(CH₂)₄NH₃][M(HCOO)₃]₂

Methylammonium Lead Trihalide Perovskite Solar Cell Semiconductors Are Not Organometallic: A Perspective

Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework

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Dimethylammonium copper formate [(CH3)2NH2]Cu(HCOO)Zhenxing Wang1, Prashant K. Jain2, Kwang‐Yong Choi3 et al.

Cited by 68 publications

References 43 publications

A Variety of Phase‐Transition Behaviors in a Niccolite Series of [NH3(CH2)4NH3][M(HCOO)3]2

A Variety of Phase‐Transition Behaviors in a Niccolite Series of [NH3(CH2)4NH3][M(HCOO)3]2

Methylammonium Lead Trihalide Perovskite Solar Cell Semiconductors Are Not Organometallic: A Perspective

Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework

Contact Info

Product

Resources

About

Dimethylammonium copper formate [(CH3)2NH2]Cu(HCOO)
Zhenxing Wang
¹
,
Prashant K. Jain
²
,
Kwang‐Yong Choi
³

et al.

A Variety of Phase‐Transition Behaviors in a Niccolite Series of [NH₃(CH₂)₄NH₃][M(HCOO)₃]₂

A Variety of Phase‐Transition Behaviors in a Niccolite Series of [NH₃(CH₂)₄NH₃][M(HCOO)₃]₂