Modal disorder and phase transition in Rb0.91Nb0.96W1.04O5.98. Interpretation of X-ray diffuse scattering using the group theory approach
Komornicka, Dorota; Wołcyrz, Marek; Pietraszko, Adam; Sikora, Wiesława; Majchrowski, Andrzej; Journal of Solid State Chemistry 230 (2015) 325–336; doi:10.1016/j.jssc.2015.07.021

data_1561803
_publ_section_title
;
 Modal disorder and phase transition in Rb0.91Nb0.96W1.04O5.98.
 Interpretation of X-ray diffuse scattering using the group theory
 approach
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              325
_journal_page_last               336
_journal_paper_doi               10.1016/j.jssc.2015.07.021
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'Nb O6 Rb W'
_chemical_formula_weight         458.23
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3108(10)
_cell_length_b                   7.3108(10)
_cell_length_c                   10.364(2)
_cell_measurement_temperature    293.0(5)
_cell_volume                     553.93(15)
_computing_cell_refinement       'CrysAlis v. 171.33.42'
_computing_data_collection       'CrysAlis v. 171.33.42'
_computing_data_reduction        'CrysAlis v. 171.33.42'
_computing_molecular_graphics    'Diamond 3.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(5)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  XCalibur
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2796
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    31.502
_exptl_absorpt_correction_T_max  1.8231
_exptl_absorpt_correction_T_min  0.3193
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis v. 171.33.42'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unshaped
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.818
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(9)
_refine_ls_extinction_coef       0.01258(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.336
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.336
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+324.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                404
_reflns_number_total             408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-230-325.cif
_cod_data_source_block           RbNbWO6-tetragonal
_cod_original_cell_volume        553.93(16)
_cod_database_code               1561803