# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

data_???
_publ_contact_author_name        'Professor Christophe Legein'
_publ_contact_author_address     
;Institut des Molécules et des Matériaux du Mans (IMMM), UMR CNRS 6283
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
_publ_contact_author_email       christophe.legein@univ-lemans.fr
_publ_contact_author_phone       '33 2 43 83 33 49'
_publ_contact_author_fax         '33 2 43 83 35 06'
loop_
_publ_author_name
_publ_author_address
'Dabachi, Jamal'
;Institut des Molécules et des Matériaux du Mans (IMMM), UMR CNRS 6283
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
'Body, Monique'
;Institut des Molécules et des Matériaux du Mans (IMMM), UMR CNRS 6283
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
'Dittmer, Jens'
;Institut des Molécules et des Matériaux du Mans (IMMM), UMR CNRS 6283
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
'Fayon, Franck'
;Conditions Extrêmes et Matériaux : Haute Température et Irradiation, 
CNRS UPR 3079
1D Avenue de la Recherche Scientifique
45071 Orléans Cedex 2
France
;
'Legein, Christophe'
;Institut des Molécules et des Matériaux du Mans (IMMM), UMR CNRS 6283
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
_audit_creation_method           
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date             2013-05-29
_audit_update_record             2013-05-29
_database_code_ICSD              76428
_journal_year                    0
_publ_section_title              
;
Structural refinement of the RT LaOF phases by coupling powder
X-Ray diffraction, 19F and 139La solid state NMR and DFT 
calculations of the NMR parameters
;
_chemical_formula_sum            'La F O'
_chemical_formula_structural     t-LaOF
_chemical_name_systematic        
;
Lanthanum Oxide Fluoride - Alpha
;
_chemical_formula_weight         173.903
_cell_length_a                   4.0847
_cell_length_b                   4.0847
_cell_length_c                   5.8295
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     97.3
_cell_formula_units_Z            2
_symmetry_int_tables_number      129
_symmetry_space_group_name_H-M   'P 4/n m m'
_symmetry_space_group_name_Hall  P_4ab_2ab_-1ab

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,-z
3 1/2-y,1/2+x,z
4 -x,-y,z
5 1/2+y,1/2-x,z
6 y,-x,-z
7 -y,x,-z
8 1/2+x,1/2-y,-z
9 1/2-x,1/2+y,-z
10 y,x,-z
11 -y,-x,-z
12 1/2+x,1/2+y,-z
13 -x,y,z
14 x,-y,z
15 1/2-y,1/2-x,z
16 1/2+y,1/2+x,z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
La 3.000 1.060
F -1.000 1.150
O -2.000 1.210

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
La1 La 0.5000 0.0000 0.78301 1.000 2 c
F1 F 0.0000 0.0000 0.5000 1.000 2 b
O1 O 0.0000 0.0000 0.0000 1.000 2 a
