Local Structure, Dynamics, and the Mechanisms of Oxide Ionic Conduction in Bi26Mo10O69
Ling, Chris D.; Miiller, Wojciech; Johnson, Mark R.; Richard, Didier; Rols, Stéphane; Madge, Jim; Evans, Ivana R.; Chemistry of Materials 24 (2012) 4607–; doi:10.1021/cm303202r

data_4001710
_publ_section_title
;
 Local Structure, Dynamics, and the Mechanisms of Oxide Ionic Conduction
 in Bi26Mo10O69
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4607
_journal_paper_doi               10.1021/cm303202r
_journal_volume                  24
_journal_year                    2012
_chemical_formula_moiety         'Bi26 Mo10 O69'
_chemical_formula_sum            'Bi26 Mo10 O69'
_chemical_formula_weight         7496.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                89.999(3)
_cell_angle_beta                 102.881(3)
_cell_angle_gamma                89.950(3)
_cell_formula_units_Z            1
_cell_length_a                   11.728(6)
_cell_length_b                   5.7953(13)
_cell_length_c                   24.755(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1640.2(10)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            35216
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         31.678
_diffrn_reflns_theta_min         0.818
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    71.397
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    7.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3130
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         15.28
_refine_diff_density_min         -17.87
_refine_ls_extinction_coef       2.9(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9348
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8817
_refine_ls_number_restraints     586
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.1492133
_refine_ls_shift/su_mean         0.0080076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.352E+04 0.434E+04 0.302E+04 0.159E+04 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1314
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1297
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                9660
_reflns_number_total             10872
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0585
_oxford_refine_ls_scale          0.6905(17)
_oxford_reflns_number_all        10846
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            cm303202r_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4001710
_iucr_refine_instruction_details_constraints
;
FULL BI(1,X'S,U'S) UNTIL BI(14) 
CONT MO(1,X'S,U'S) UNTIL MO(5) 
CONT O(1,X'S,U'S) UNTIL O(14) 
CONT O(15,X'S,U'S) UNTIL O(35) 
CONT EXTPARAM 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DISTANCES 1.75, 0.10 = MO(1) TO O(15) 
DISTANCES 1.75, 0.10 = MO(1) TO O(16) 
DISTANCES 1.75, 0.10 = MO(1) TO O(20) 
DISTANCES 1.75, 0.10 = MO(1) TO O(23) 
DISTANCES 1.85, 0.05 = MO(2) TO O(30,-1,1,1,0,1) 
DISTANCES 1.85, 0.05 = MO(2) TO O(17) 
DISTANCES 1.85, 0.05 = MO(2) TO O(18) 
DISTANCES 1.85, 0.05 = MO(2) TO O(33) 
DISTANCES 2.10, 0.10 = MO(2) TO O(35) 
DISTANCES 1.75, 0.10 = MO(3) TO O(19) 
DISTANCES 1.75, 0.10 = MO(3) TO O(22) 
DISTANCES 1.75, 0.10 = MO(3) TO O(25) 
DISTANCES 1.75, 0.10 = MO(3) TO O(26) 
DISTANCES 1.75, 0.10 = MO(4) TO O(28) 
DISTANCES 1.75, 0.10 = MO(4) TO O(29) 
DISTANCES 1.75, 0.10 = MO(4) TO O(31) 
DISTANCES 1.75, 0.10 = MO(4) TO O(32) 
DISTANCES 1.75, 0.10 = MO(5) TO O(21,1,1,0,2) 
DISTANCES 1.75, 0.10 = MO(5) TO O(24) 
DISTANCES 1.75, 0.10 = MO(5) TO O(27) 
DISTANCES 1.75, 0.10 = MO(5) TO O(34) 
ANGLES 109, 5 =   O(15)  TO  MO(1)  TO  O(16) 
ANGLES 109, 5 =   O(15)  TO  MO(1)  TO  O(20) 
ANGLES 109, 5 =   O(15)  TO  MO(1)  TO  O(23) 
ANGLES 109, 5 =   O(16)  TO  MO(1)  TO  O(20) 
ANGLES 109, 5 =   O(16)  TO  MO(1)  TO  O(23) 
ANGLES 109, 5 =   O(20)  TO  MO(1)  TO  O(23) 
ANGLES 120, 3 =   O(18)  TO  MO(2)  TO  O(30,-1,1,1,0,1) 
ANGLES 120, 3 =   O(33)  TO  MO(2)  TO  O(30,-1,1,1,0,1) 
ANGLES 120, 3 =   O(18)  TO  MO(2)  TO  O(33) 
ANGLES  90, 3 =   O(17)  TO  MO(2)  TO  O(18) 
ANGLES  90, 3 =   O(17)  TO  MO(2)  TO  O(33) 
ANGLES  90, 3 =   O(17)  TO  MO(2)  TO  O(30,-1,1,1,0,1) 
ANGLES  90, 3 =   O(35)  TO  MO(2)  TO  O(33) 
ANGLES  90, 3 =   O(35)  TO  MO(2)  TO  O(18) 
ANGLES  90, 3 =   O(35)  TO  MO(2)  TO  O(30,-1,1,1,0,1) 
ANGLES 180, 3 =   O(17)  TO  MO(2)  TO  O(35) 
ANGLES 109, 5 =   O(19)  TO  MO(3)  TO  O(22) 
ANGLES 109, 5 =   O(19)  TO  MO(3)  TO  O(25) 
ANGLES 109, 5 =   O(19)  TO  MO(3)  TO  O(26) 
ANGLES 109, 5 =   O(22)  TO  MO(3)  TO  O(25) 
ANGLES 109, 5 =   O(22)  TO  MO(3)  TO  O(26) 
ANGLES 109, 5 =   O(25)  TO  MO(3)  TO  O(26) 
ANGLES 109, 5 =   O(31)  TO  MO(4)  TO  O(29) 
ANGLES 109, 5 =   O(28)  TO  MO(4)  TO  O(31) 
ANGLES 109, 5 =   O(29)  TO  MO(4)  TO  O(28) 
ANGLES 109, 5 =   O(31)  TO  MO(4)  TO  O(32) 
ANGLES 109, 5 =   O(28)  TO  MO(4)  TO  O(32) 
ANGLES 109, 5 =   O(29)  TO  MO(4)  TO  O(32) 
ANGLES 109, 5 =   O(34)  TO  MO(5)  TO  O(21,1,1,0,2) 
ANGLES 109, 5 =   O(27)  TO  MO(5)  TO  O(21,1,1,0,2) 
ANGLES 109, 5 =   O(27)  TO  MO(5)  TO  O(34) 
ANGLES 109, 5 =   O(24)  TO  MO(5)  TO  O(34) 
ANGLES 109, 5 =   O(24)  TO  MO(5)  TO  O(27) 
ANGLES 109, 5 =   O(24)  TO  MO(5)  TO  O(21,1,1,0,2) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
LIMIT      0.00500000 U[ISO] 
LIMIT      0.00500000 X 
LIMIT      0.00500000 Y 
LIMIT      0.00500000 Z 
LIMIT      0.00500000 U[11] 
LIMIT      0.00500000 U[22] 
LIMIT      0.00500000 U[33] 
LIMIT      0.00500000 U[12] 
LIMIT      0.00500000 U[13] 
LIMIT      0.00500000 U[23] 
LIMIT      0.00500000 OCC 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;