Cation Disorder in Pyrochlore Ceramics: 89Y MAS NMR and First-Principles Calculations

Simon W. Reader; Martin R. Mitchell; Karen E. Johnston; Chris J. Pickard; Karl R. Whittle; Sharon E. Ashbrook

doi:10.1021/jp906764e

Cation Disorder in Pyrochlore Ceramics: 89Y MAS NMR and First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp906764e ◽

2009 ◽

Vol 113 (43) ◽

pp. 18874-18883 ◽

Cited By ~ 51

Author(s):

Simon W. Reader ◽

Martin R. Mitchell ◽

Karen E. Johnston ◽

Chris J. Pickard ◽

Karl R. Whittle ◽

...

Keyword(s):

First Principles ◽

Mas Nmr ◽

First Principles Calculations ◽

Cation Disorder

Structure and NMR assignment in calcined and as-synthesized forms of AlPO-14: a combined study by first-principles calculations and high-resolution 27Al–31P MAS NMR correlation

Physical Chemistry Chemical Physics ◽

10.1039/b805681a ◽

2008 ◽

Vol 10 (37) ◽

pp. 5754 ◽

Cited By ~ 77

Author(s):

Sharon E. Ashbrook ◽

Marica Cutajar ◽

Chris J. Pickard ◽

Richard I. Walton ◽

Stephen Wimperis

Keyword(s):

High Resolution ◽

First Principles ◽

Nmr Assignment ◽

Mas Nmr ◽

First Principles Calculations ◽

31P Mas Nmr

Exploiting the Chemical Shielding Anisotropy to Probe Structure and Disorder in Ceramics: 89Y MAS NMR and First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp2105133 ◽

2012 ◽

Vol 116 (6) ◽

pp. 4273-4286 ◽

Cited By ~ 32

Author(s):

Martin R. Mitchell ◽

Diego Carnevale ◽

Robin Orr ◽

Karl R. Whittle ◽

Sharon E. Ashbrook

Keyword(s):

First Principles ◽

Mas Nmr ◽

First Principles Calculations ◽

Chemical Shielding

119Sn MAS NMR and first-principles calculations for the investigation of disorder in stannate pyrochlores

Physical Chemistry Chemical Physics ◽

10.1039/c0cp01274b ◽

2011 ◽

Vol 13 (2) ◽

pp. 488-497 ◽

Cited By ~ 37

Author(s):

Martin R. Mitchell ◽

Simon W. Reader ◽

Karen E. Johnston ◽

Chris J. Pickard ◽

Karl R. Whittle ◽

...

Keyword(s):

First Principles ◽

Mas Nmr ◽

First Principles Calculations

Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations

Solid State Sciences ◽

10.1016/j.solidstatesciences.2009.02.002 ◽

2009 ◽

Vol 11 (5) ◽

pp. 1001-1006 ◽

Cited By ~ 32

Author(s):

Peter J. Byrne ◽

John E. Warren ◽

Russell E. Morris ◽

Sharon E. Ashbrook

Keyword(s):

First Principles ◽

Nmr Assignment ◽

Mas Nmr ◽

First Principles Calculations

6Li MAS NMR spectroscopy and first-principles calculations as a combined tool for the investigation of Li2MnSiO4 polymorphs

Chemical Communications ◽

10.1039/c003065a ◽

2010 ◽

Vol 46 (19) ◽

pp. 3306 ◽

Cited By ~ 63

Author(s):

Gregor Mali ◽

Anton Meden ◽

Robert Dominko

Keyword(s):

Nmr Spectroscopy ◽

First Principles ◽

Mas Nmr ◽

First Principles Calculations

Structural Study of MgyAl(8+x–2y)/3O4–xNx (0 < x < 0.5, 0 < y < 1) Spinel Probed by X-ray Diffraction, 27Al MAS NMR, and First-Principles Calculations

Inorganic Chemistry ◽

10.1021/acs.inorgchem.0c02228 ◽

2020 ◽

Vol 59 (23) ◽

pp. 17009-17017

Author(s):

Xiao Zong ◽

Lu Ren ◽

Hao Wang ◽

Bingtian Tu ◽

Weimin Wang ◽

...

Keyword(s):

Structural Study ◽

First Principles ◽

Mas Nmr ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

27Al Mas Nmr

Exploring cation disorder in mixed‐metal pyrochlore ceramics using 17 O NMR spectroscopy and first‐principles calculations

Magnetic Resonance in Chemistry ◽

10.1002/mrc.5140 ◽

2021 ◽

Author(s):

Arantxa Fernandes ◽

Robert F. Moran ◽

David McKay ◽

Ben L. Griffiths ◽

Anna Herlihy ◽

...

Keyword(s):

Nmr Spectroscopy ◽

First Principles ◽

First Principles Calculations ◽

Mixed Metal ◽

Cation Disorder

17O MAS NMR and first principles calculations of ZrO2 polymorphs

Chemical Physics Letters ◽

10.1016/j.cplett.2012.10.060 ◽

2013 ◽

Vol 555 ◽

pp. 96-100 ◽

Cited By ~ 6

Author(s):

Helio R.X. Pimentel ◽

Daniel L.M. Aguiar ◽

Rosane A.S. San Gil ◽

Eugenio F. Souza ◽

Ary R. Ferreira ◽

...

Keyword(s):

First Principles ◽

Mas Nmr ◽

First Principles Calculations

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

10.26434/chemrxiv.8066747.v1 ◽

2019 ◽

Author(s):

Michele Pizzocchero ◽

Matteo Bonfanti ◽

Rocco Martinazzo

Keyword(s):

First Principles ◽

2D Materials ◽

Main Group ◽

First Principles Calculations ◽

Group 14 ◽

Multiple Bonds ◽

Main Group Elements ◽

Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.