Magnetic structure and properties of centrosymmetric twisted-melilite K2CoP2O7

2017 ◽  
Vol 46 (19) ◽  
pp. 6409-6416 ◽  
Author(s):  
Matthew Sale ◽  
Maxim Avdeev ◽  
Zakiah Mohamed ◽  
Chris D. Ling ◽  
Prabeer Barpanda
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Magnetic Structure ◽  
Powder Diffraction ◽  
Neutron Powder Diffraction ◽  
Structure And Properties ◽  
Antiferromagnetic Structure

The magnetic structure and properties of K2CoP2O7 were studied by magnetometry and neutron powder diffraction. Below 11 K the material adopts a G-type antiferromagnetic structure in contrast to the melilite-type Sr2CoGe2O7 which orders in a C-type. Ab initio DFT calculations were performed to understand this difference.

A Study of the Magnetic Structure of LaMn2O5from Neutron Powder Diffraction Data

2005 ◽  
Vol 2005 (4) ◽  
pp. 685-691 ◽  
Author(s):  
Angel Muñoz ◽  
Jose A. Alonso ◽  
María T. Casais ◽  
María J. Martínez-Lope ◽  
Jose L. Martínez ◽  
...  
Keyword(s):  
Magnetic Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Neutron Powder Diffraction ◽  
Powder Diffraction Data ◽  
Neutron Powder Diffraction Data

Neutron powder diffraction study of the magnetic structure of EuZrO3

2014 ◽  
Vol 26 (9) ◽  
pp. 095401 ◽  
Author(s):  
Maxim Avdeev ◽  
Brendan J Kennedy ◽  
Taras Kolodiazhnyi
Keyword(s):  
Diffraction Study ◽  
Magnetic Structure ◽  
Powder Diffraction ◽  
Neutron Powder Diffraction

Nuclear and Magnetic Structure of U3Ga2Ge3: A Neutron Powder Diffraction Study

1997 ◽  
Vol 131 (1) ◽  
pp. 72-77 ◽  
Author(s):  
Peter Rogl ◽  
Gilles André ◽  
Franz Weitzer ◽  
Michel Potel ◽  
Henri Noël
Keyword(s):  
Diffraction Study ◽  
Magnetic Structure ◽  
Powder Diffraction ◽  
Neutron Powder Diffraction

Structure determination of Ba5AlF13 by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations

2016 ◽  
Vol 45 (39) ◽  
pp. 15565-15574 ◽  
Author(s):  
Charlotte Martineau ◽  
Mathieu Allix ◽  
Matthew R. Suchomel ◽  
Florence Porcher ◽  
François Vivet ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Neutron Powder Diffraction ◽  
Complementary Information ◽  
Electron Synchrotron ◽  
Structure And Dynamics ◽  
Fast Mas

The structure and dynamics of Ba5AlF13 are resolved by combining complementary information from powder diffraction, 27Al and 19F ultra-fast MAS NMR and DFT calculations.

Structures of 6H perovskites Ba3CaSb2O9 and Ba3SrSb2O9 determined by synchrotron X-ray diffraction, neutron powder diffraction and ab initio calculations

2008 ◽  
Vol 64 (2) ◽  
pp. 154-159 ◽  
Author(s):  
Budwy Rowda ◽  
Maxim Avdeev ◽  
Peter L. Lee ◽  
Paul F. Henry ◽  
Chris D. Ling
Keyword(s):  
Ab Initio ◽  
Powder Diffraction ◽  
Ionic Radius ◽  
Geometry Optimization ◽  
Neutron Powder Diffraction ◽  
Group Symmetry ◽  
Effective Ionic Radius ◽  
Space Group ◽  
X Ray ◽  
Neutron Powder Diffraction Data

The structures of the 6H perovskites Ba3 B 2+Sb5+ 2O9, B = Ca and Sr, have been solved and refined using synchrotron X-ray and neutron powder diffraction data. Ba3CaSb2O9 and Ba3SrSb2O9 have monoclinic C2/c and triclinic P\bar 1 space-group symmetries, respectively, while Ba3MgSb2O9 has ideal hexagonal P63/mmc space-group symmetry. The symmetry-lowering distortions are a consequence of internal `chemical pressure' owing to the increasing effective ionic radius of the alkaline-earth cation in the perovskite B site from Mg2+ (0.72 Å) to Ca2+ (1.00 Å) to Sr2+ (1.18 Å). Increasing the effective ionic radius further to Ba2+ (1.35 Å) leads to decomposition at room temperature. The driving force behind the transition from P63/mmc to C2/c is the need to alleviate underbonding of Ba2+ cations in the perovskite A site via octahedral rotations, while the transition from C2/c to P\bar 1 is driven by the need to regularize the shape of the Sb2O9 face-sharing octahedral dimers. Ab initio geometry-optimization calculations were used to find a triclinic starting model for Ba3SrSb2O9.

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