#------------------------------------------------------------------------------
#$Date: 2014-12-06 12:03:49 +0200 (Sat, 06 Dec 2014) $
#$Revision: 128195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/20/4002073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4002073
loop_
_publ_author_name
'Corbel, Gwena\"el'
'Selmi, Ania'
'Suard, Emmanuelle'
'Lacorre, Philippe'
_publ_section_title
;
 “Free” Volume Expansion and Formation Enthalpy of Defects
 as Key Parameters Tuning the Oxide Ionic Conductivity in Derivatives of
 \b-La2Mo2O9
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              141124125936007
_journal_paper_doi               10.1021/cm503461x
_journal_year                    2014
_chemical_formula_analytical     La1.85Ba0.15Mo2O8.925
_chemical_formula_structural     La1.85Ba0.15Mo2O8.925
_chemical_formula_sum            'Ba0.15 La1.85 Mo2 O8.924'
_chemical_formula_weight         612.233
_chemical_formula_weight_meas    612.251
_chemical_name_common
;
LAMOX
;
_chemical_name_structure_type
;
beta-La2Mo2O9
;
_space_group_IT_number           198
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_date             2002-04-25
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2002-04-25
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.1809(1)
_cell_length_b                   7.1809(1)
_cell_length_c                   7.1809(1)
_cell_volume                     370.285(9)
_[local]_cod_data_source_file    cm503461x_si_002.cif
_[local]_cod_data_source_block   La1.85Ba0.15Mo2O8.925-RT
_[local]_cod_cif_authors_sg_Hall P_2ac_2ab_3
_[local]_cod_chemical_formula_sum_orig 'La1.85 Ba0.15 Mo2 O8.924'
_cod_original_cell_volume        370.3(0)
_cod_database_code               4002073
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 1/2-y,-z,1/2+x
5 1/2+z,1/2-x,-y
6 -y,1/2+z,1/2-x
7 1/2-z,-x,1/2+y
8 -z,1/2+x,1/2-y
9 1/2+y,1/2-z,-x
10 1/2-x,-y,1/2+z
11 1/2+x,1/2-y,-z
12 -x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La 0.02109(57) 0.02109(57) 0.02109(57) -0.00448(56) -0.00448(56) -0.00448(56)
Ba 0.02109(57) 0.02109(57) 0.02109(57) -0.00448(56) -0.00448(56) -0.00448(56)
Mo 0.01734(38) 0.01734(38) 0.01734(38) -0.00419(65) -0.00419(65) -0.00419(65)
O1 0.02740(81) 0.02740(81) 0.02740(81) -0.00189(80) -0.00189(80) -0.00189(80)
O2 0.01061(91) 0.07062(210) 0.02469(104) -0.00489(122) 0.00421(115)
0.00911(220)
O3 0.01061(91) 0.07062(210) 0.02469(104) -0.00489(122) 0.00421(115)
0.00911(220)
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
_atom_site_calc_flag
La La+3 0.8538(3) 0.8538(3) 0.8538(3) 0.925 4 a d
Ba Ba+2 0.8538(3) 0.8538(3) 0.8538(3) 0.075 4 a d
Mo Mo+6 0.1681(6) 0.1681(6) 0.1681(6) 1.000 4 a d
O1 O-2 0.3139(7) 0.3139(7) 0.3139(7) 1.000 4 a d
O2 O-2 0.9908(6) 0.180(1) 0.345(1) 0.837(6) 12 b d
O3 O-2 0.915(1) 0.626(2) 0.559(1) 0.317(6) 12 b d
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
La La La 6_756 5_567 92.77(6) no
La La La 6_756 6_746 108.70(6) no
La La La 7_675 12_746 145.15(7) no
La La La 7_675 9_567 92.77(6) no
La La La 4_675 6_746 145.15(7) no
La La La 4_675 5_567 92.77(6) no
La La La 7_675 12_756 92.77(6) no
La La La 4_674 6_746 105.80(6) no
La La La 12_746 5_467 105.80(6) no
La La La 4_674 5_467 105.80(6) no
La La Mo 7_674 7_665 92.32(9) no
La La Mo 12_756 7_665 58.00(8) no
La La La 5_567 5_467 108.70(6) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Mo O1 . 1.8134(66) no
O2 O1 1_655 2.5214(70) no
O2 O2 3_654 3.1175(95) no
O2 O2 2_645 3.1175(77) no