Structural investigation of α-LaZr2F11 by coupling X-ray powder diffraction, 19F solid state NMR and DFT calculations

Journal of Solid State Chemistry

Volumn 199, Issue , 2013, Pages 326-333

  Martineau, Charlotte ^a,d   Legein, Christophe ^a   Body, Monique ^a   Péron, Olivier ^a,e   Boulard, Brigitte ^a   Fayon, Franck ^b,c  

^a UNIVERSITÉ DU MAINE   (France)

^b Centre National de la Recherche Scientifique   (France)

^c UNIVERSITÉ D'ORLÉANS   (France)

^d UNIVERSITÉ DE VERSAILLES SAINT QUENTIN EN YVELINES   (France)

^e SUBATECH   (France)

Author keywords

19F solid state NMR; DFT calculations; Inorganic fluorides; X ray powder diffraction

Indexed keywords

ATOMIC POSITIONS; CHEMICAL SHIELDING TENSORS; CORRELATION PATTERNS; CRYSTALLOGRAPHIC SITES; DFT CALCULATION; DOUBLE-QUANTUM; EXPERIMENTAL VALUES; GEOMETRY OPTIMIZATION; INORGANIC FLUORIDE; MAS NMR; OPTIMIZED STRUCTURES; ORBITALS; PSEUDOPOTENTIALS; RECOUPLING; RELATIVE INTENSITY; RESCALING; SOLID STATE NMR; SPACE GROUPS; STRUCTURAL INVESTIGATION; STRUCTURAL MODELS; UNIT-CELL VOLUME; X-RAY POWDER;

DENSITY FUNCTIONAL THEORY; DIFFRACTION; FLUORINE COMPOUNDS; GEOMETRY; LIGHT POLARIZATION; MODEL STRUCTURES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OPTIMIZATION; SINGLE CRYSTALS; SOLID STATE REACTIONS; X RAY POWDER DIFFRACTION; X RAYS;

FLUORINE;

EID: 84873029174     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2012.12.016     Document Type: Article

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