Li~2~Ca~1.5~Nb~3~O~10~ from X-ray powder data
Zhu, Bai-Chuan; Tang, Kai-Bin; Acta Crystallographica Section E 67 (2011) i25–; doi:10.1107/S160053681100688X

data_2229868
_publ_section_title
;
 Li~2~Ca~1.5~Nb~3~O~10~ from X-ray powder data
;
_journal_coeditor_code           VN2001
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i25
_journal_paper_doi               10.1107/S160053681100688X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Li2 Ca1.5 Nb3 O10'
_chemical_formula_structural     'Li2 Ca1.5 Nb3 O10'
_chemical_formula_sum            'Ca1.5 Li2 Nb3 O10'
_chemical_formula_weight         512.71
_chemical_name_systematic
;
Lithium calcium niobium oxide (2/1.5/3/10)
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.87880(6)
_cell_length_b                   3.8788
_cell_length_c                   26.2669(4)
_cell_measurement_temperature    298
_cell_volume                     395.188(9)
_computing_cell_refinement
'<i>GSAS</i> (Larson & Von Dreele, 2004) and <i>EXPGUI</i> (Toby, 2001)'
_computing_data_collection
'<i>X'pert Data Collector</i> (PANalytical, 2003)'
_computing_data_reduction        '<i>X'pert Highscore</i> (PANalytical, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement
'<i>GSAS</i> (Larson & Von Dreele, 2004) and <i>EXPGUI</i> (Toby, 2001)'
_computing_structure_solution
;
coordinates taken from an isotypic compound (Bhuvanesh <i>et al.</i>,
1999<i>a</i>) and (Liang <i>et al.</i>, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    4.309
_exptl_crystal_density_method    'not measured'
_pd_block_diffractogram_id       licanboprofile
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.0167113
_pd_meas_2theta_range_max        129.99126689
_pd_meas_2theta_range_min        10.00435563
_pd_meas_number_of_points        7181
_pd_meas_scan_method             cont
_pd_phase_name                   'from C:/gsas/MyWork/lk/lk.cif'
_pd_prep_temperature             1423
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        129.939
_pd_proc_2theta_range_min        10.004
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    10229.8     2:   -3178.07     3:    2423.18     4:   -808.112
      5:    540.944     6:   -198.924     7:    271.065     8:    94.4177
      9:    234.644    10:    188.507    11:    146.243    12:    265.504
     13:   -11.6147    14:    51.8836    15:    137.742    16:    26.3316
     17:   -53.6065    18:    3.80136    19:    279.859    20:   -56.8162
     21:   -60.3405    22:    50.5886    23:    41.8504    24:    9.38150
     25:   -48.8258    26:   -20.5686    27:   -49.8098    28:    74.7145
     29:   -37.5745    30:    90.5252    31:   -21.2918    32:   -56.1545
     33:   0.932266    34:   -17.8446    35:   -27.9120    36:   -2.66006
;
_pd_proc_ls_pref_orient_corr
;
March-Dollase
AXIS  1 Ratio=   0.89341  h= 0.000  k= 0.000  l= 1.000
Prefered orientation correction range: Min=   0.84444, Max=   1.40236
;
_pd_proc_ls_profile_function
;
CW Profile function number 2 with  18 terms
Profile coefficients for Simpson's rule integration of pseudovoigt function
C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Peak tails are ignored  where the intensity is below 0.0010 times the peak
 Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0497
_pd_proc_ls_prof_wR_expected     0.0088
_pd_proc_ls_prof_wR_factor       0.0760
_pd_proc_number_of_points        7056
_pd_spec_mounting
;
packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.84
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            vn2001.cif
_cod_data_source_block           I
_cod_original_cell_volume        395.187(8)
_cod_database_code               2229868