Frustrated Octahedral Tilting Distortion in the Incommensurately Modulated Li3xNd2/3‒xTiO3 Perovskites
Abakumov, Artem M.; Erni, Rolf; Tsirlin, Alexander A.; Rossell, Marta D.; Batuk, Dmitry; Nénert, Gwilherm; Van Tendeloo, Gustaaf; Chemistry of Materials 25 (2013) 2670–2683; doi:10.1021/cm4012052

data_4001801
_publ_section_title
;
 Frustrated Octahedral Tilting Distortion in the Incommensurately
 Modulated Li3xNd2/3--xTiO3 Perovskites
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2670
_journal_page_last               2683
_journal_paper_doi               10.1021/cm4012052
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'Li0.15 Nd0.617 O3 Ti'
_chemical_formula_weight         185.9
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pmmm(\a,1/2,0)000(1/2,\b,0)000
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.831048(5)
_cell_length_b                   3.827977(4)
_cell_length_c                   7.724355(8)
_cell_measurement_temperature    293
_cell_modulation_dimension       2
_cell_volume                     113.2789(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.3962
_exptl_absorpt_coefficient_mu    3.497
_exptl_crystal_density_diffrn    5.4488
_exptl_crystal_F_000             168
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        45.000
_pd_meas_2theta_range_min        1.002
_pd_meas_number_of_points        22000
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        45
_pd_proc_2theta_range_min        2.118
_pd_proc_ls_background_function  '23 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0419
_pd_proc_ls_prof_wR_expected     0.0399
_pd_proc_ls_prof_wR_factor       0.0424
_refine_diff_density_max         4.91
_refine_diff_density_min         -6.62
_refine_ls_goodness_of_fit_all   2.02
_refine_ls_number_constraints    0
_refine_ls_number_parameters     130
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          1.2845
_refine_ls_shift/su_mean         0.1180
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0235
_refine_ls_wR_factor_gt          0.0232
_cod_data_source_file            cm4012052_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'Li0.15 Nd0.617 O3 Ti1'
_cod_database_code               4001801