Na2/7Gd4/7MoO4: a Modulated Scheelite-Type Structure and Conductivity Properties
Vladimir A. Morozov; Alla V. Arakcheeva; Boris S. Redkin; Vitaliy V. Sinitsyn; Salavat S. Khasanov; Elena V. Kudrenko; Maria V. Raskina; Oleg I. Lebedev; Gustaaf Van Tendeloo; Inorganic Chemistry 51 (2012) 5313–5324; doi:10.1021/ic300221m

data_4331457
_publ_contact_author_address
;
  Lomonosov Moscow State University,
  Lenin Hills, Chemistry Department,
  Moscow, Russia, 119992
;
_publ_contact_author_email       morozov111vla@mail.ru
_publ_contact_author_fax         +7-495-9393316
_publ_contact_author_name        'Morozov, Vladimir A.'
_publ_contact_author_phone       +7-495-9393687
_publ_section_title
;
Na2/7Gd4/7MoO4: a Modulated Scheelite-Type Structure and Conductivity
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5313
_journal_page_last               5324
_journal_paper_doi               10.1021/ic300221m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_analytical     Na0.286Gd0.571MoO4
_chemical_formula_iupac          Na0.286Gd0.571MoO4
_chemical_formula_moiety         '(Na1+)0.286,(Gd3+)0.571,(MoO4 2-)1'
_chemical_formula_structural     Na0.286Gd0.571MoO4
_chemical_formula_sum            'Gd0.571 Mo Na0.286 O4'
_chemical_formula_weight         256.4
_chemical_name_common            Na0.286Gd0.571MoO4
_chemical_name_systematic        ' sodium gadolinium molybdenum oxide'
_space_group_ssg_name            'I -4(\a\-b0,\b\a0)00'
_symmetry_cell_setting           tetragonal
_audit_creation_method           'Jana2006 Version : 23/10/2010'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2127(2)
_cell_length_b                   5.2127(2)
_cell_length_c                   11.4523(11)
_cell_measurement_reflns_used    19203
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.19
_cell_measurement_theta_min      2.44
_cell_modulation_dimension       2
_cell_volume                     311.18(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0055
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_index_m_2_max 1
_diffrn_reflns_limit_index_m_2_min -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            234208
_diffrn_reflns_theta_full        40.29
_diffrn_reflns_theta_max         40.29
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    15.986
_exptl_absorpt_correction_T_max  0.0859
_exptl_absorpt_correction_T_min  0.0401
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    5.4705
_exptl_crystal_F_000             455
_refine_diff_density_max         3.61
_refine_diff_density_min         -1.40
_refine_ls_abs_structure_details
'  4252 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.505(7)
_refine_ls_extinction_coef       940(20)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.46
_refine_ls_goodness_of_fit_ref   2.02
_refine_ls_number_constraints    43
_refine_ls_number_parameters     250
_refine_ls_number_reflns         8829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0284
_refine_ls_shift/su_mean         0.0029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                5643
_reflns_number_total             8829
_reflns_threshold_expression     I>3\s(I)
_cod_original_formula_sum        'Gd0.571 Mo1 Na0.286 O4'
_cod_database_code               4331457
_[local]_bilbao_database_code    7622EyltwI