Synthesis, Structure, Negative Thermal Expansion, and Photocatalytic Property of Mo Doped ZrV2O7
Prangya Parimita Sahoo; S. Sumithra; Giridhar Madras; T. N. Guru Row; Inorganic Chemistry 50 (2011) 8774–8781; doi:10.1021/ic201224g

data_4326251
_publ_contact_author_address
; 
Prof. T. N. Guru Row
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore 560012
India 
;
_publ_contact_author_email       ssctng@sscu.iisc.ernet.in
_publ_contact_author_fax         '(91) 80 2360 1310'
_publ_contact_author_name
;
Prof. T. N. Guru Row
;
_publ_contact_author_phone       '(91) 80 2293 2796'
_publ_section_title
;
 Synthesis, Structure, Negative Thermal Expansion, and Photocatalytic
 Property of Mo Doped ZrV2O7
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8774
_journal_page_last               8781
_journal_paper_doi               10.1021/ic201224g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Mo0.5 O7.25 V1.5 Zr'
_chemical_formula_sum            'Mo0.5 O7.25 V1.5 Zr'
_chemical_formula_weight         332.0
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   none
_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                   8.8969(4)
_cell_length_b                   8.8969(4)
_cell_length_c                   8.8969(4)
_cell_measurement_reflns_used    710
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2228
_cell_measurement_theta_min      3.2317
_cell_volume                     704.23(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Goniometer Xcalibur, detector: Eos (Mova)'
_diffrn_measurement_method       '\w scans'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1420
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.97
_exptl_absorpt_coefficient_mu    4.263
_exptl_absorpt_correction_T_max  0.8068
_exptl_absorpt_correction_T_min  0.3463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'symmetry-related measurements'
_exptl_crystal_colour            brown-yellow
_exptl_crystal_density_diffrn    3.131
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                220
_reflns_number_total             288
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic201224g_si_002_2.cif
_cod_data_source_block           ZrVMo_298
_cod_original_cell_volume        704.24(6)
_cod_original_formula_sum        'Mo0.5 O7.25 V1.50 Zr'
_cod_database_code               4326251