Crystal Growth of Two New Photoluminescent Oxides: Sr3Li6Nb2O11 and Sr3Li6Ta2O11
M. Bharathy; V. A. Rassolov; S. Park; H.-C. zur Loye; Inorganic Chemistry 47 (2008) 9941–9945; doi:10.1021/ic801102t

data_4306194
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
631, Sumter Street
University of South Carolina
Columbia SC 29208
USA
;
_publ_contact_author_email       zurloye@mail.chem.sc.edu
_publ_contact_author_fax         803-777-8508
_publ_contact_author_name
;
 Prof. Hans-Conrad zur Loye
;
_publ_contact_author_phone       803-777-6916
_publ_section_title
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Crystal Growth of Two New Photoluminescent Oxides: Sr3Li6Nb2O11 and
Sr3Li6Ta2O11
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9941
_journal_page_last               9945
_journal_paper_doi               10.1021/ic801102t
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'Nb O6, Nb O5, 3(Sr), 6(Li)'
_chemical_formula_sum            'Li6 Nb2 O11 Sr3'
_chemical_formula_weight         666.32
_chemical_name_systematic        ?
_space_group_IT_number           51
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      51
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5834(15)
_cell_length_b                   8.3103(13)
_cell_length_c                   5.8277(8)
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35.79
_cell_measurement_theta_min      2.45
_cell_volume                     512.55(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            4953
_diffrn_reflns_theta_full        35.79
_diffrn_reflns_theta_max         35.79
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    17.728
_exptl_absorpt_correction_T_max  0.16
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    4.318
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.569
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.569
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                1165
_reflns_number_total             1273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801102t_si_001_2.cif
_cod_data_source_block           mb1048m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4306194