Strontium manganese vanadates from hydrothermal brines: Synthesis and structure of Sr2Mn2(V3O10)(VO4), Sr3Mn(V2O7)2, and Sr2Mn(VO4)2(OH)
Smith Pellizzeri, Tiffany M.; McMillen, Colin D.; Pellizzeri, Steven; Wen, Yimei; Getman, Rachel B.; Chumanov, George; Kolis, Joseph W.; Journal of Solid State Chemistry 255 (2017) 225–233; doi:10.1016/j.jssc.2017.07.008

data_1560351
_publ_section_title
;
 Strontium manganese vanadates from hydrothermal brines: Synthesis and
 structure of Sr2Mn2(V3O10)(VO4), Sr3Mn(V2O7)2, and Sr2Mn(VO4)2(OH)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              225
_journal_page_last               233
_journal_paper_doi               10.1016/j.jssc.2017.07.008
_journal_volume                  255
_journal_year                    2017
_chemical_formula_moiety         'Mn O14 V4, 3(Sr)'
_chemical_formula_sum            'Mn O14 Sr3 V4'
_chemical_formula_weight         745.56
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9951(2)
_cell_length_b                   6.9951(2)
_cell_length_c                   25.4390(7)
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.531
_cell_measurement_theta_min      3.020
_cell_volume                     1244.77(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.531
_diffrn_reflns_theta_min         3.020
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    16.670
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.978
_exptl_crystal_description       rod
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   1.0
_exptl_transmission_factor_min   0.65
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
 Flack x determined using 631 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0074P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0377
_reflns_Friedel_coverage         0.589
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1797
_reflns_number_total             1888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2-CIF.cif
_cod_data_source_block           Sr3_a
_cod_original_cell_volume        1244.77(8)
_cod_database_code               1560351
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.555
_shelx_res_checksum              31524
_shelx_hkl_checksum              93934