High-pressure synthesis, crystal structure and photoluminescence properties of a new terbium silicate: Na2Tb1.08Ca2.92Si6O18H0.8
Bao, Xinjian; Liu, Xiaoyang; Liu, Xi; RSC Adv. 7 (2017) 50195–; doi:10.1039/C7RA10182A

data_7229417
_publ_section_title
;
 High-pressure synthesis, crystal structure and photoluminescence
 properties of a new terbium silicate: Na2Tb1.08Ca2.92Si6O18H0.8
;
_journal_issue                   79
_journal_name_full               'RSC Adv.'
_journal_page_first              50195
_journal_paper_doi               10.1039/C7RA10182A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'Ca2.92 H0.8 Na2 O18 Si6 Tb1.08'
_chemical_formula_weight         792.2
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-12 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.381(5)
_cell_angle_beta                 95.387(6)
_cell_angle_gamma                90.552(6)
_cell_formula_units_Z            1
_cell_length_a                   7.056(3)
_cell_length_b                   7.075(3)
_cell_length_c                   8.029(3)
_cell_measurement_reflns_used    1416
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.61
_cell_volume                     389.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar 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  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2059
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    6.478
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1416
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0000P)^2^+19.9119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                1399
_reflns_number_total             1416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra10182a2.cif
_cod_data_source_block           92-4-15r2
_cod_original_cell_volume        389.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7229417