Cation movement and phase transitions in KTP isostructures; X-ray study of sodium-doped KTP at 10.5K
Norberg, Stefan T.; Sobolev, Alexander N.; Streltsov, Victor A.; Acta Crystallographica Section B 59 (2003) 353–360; doi:10.1107/S0108768103008450

data_2103915
_publ_section_title
;
 Cation movement and phase transitions in KTP isostructures; X-ray
 study of sodium-doped KTP at 10.5K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              353
_journal_page_last               360
_journal_paper_doi               10.1107/S0108768103008450
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'K1.886 Na0.114 O10 P2 Ti2'
_chemical_formula_structural     '(Na0.114 K0.886) K (Ti O)2 (P O4)2'
_chemical_formula_sum            'K1.886 Na0.114 O10 P2 Ti2'
_chemical_formula_weight         394.06
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7919(5)
_cell_length_b                   6.3798(4)
_cell_length_c                   10.5880(7)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    10.5(3)
_cell_measurement_theta_max      38.3
_cell_measurement_theta_min      19.5
_cell_volume                     864.08(9)
_computing_cell_refinement
;
Local diffractometer control software
;
_computing_data_collection
;
Local diffractometer control software
;
_computing_data_reduction
;
PROFIT (Streltsov & Zavodnik, 1989) and Xtal3.71 (Hall et al., 2000)
programs: DIFDAT; SORTRF; ADDREF; ABSORB
;
_computing_molecular_graphics
;
ORTEPIII for Windows (Farrugia, 1997), and Xtal3.71 (Hall et al., 2000)
programs: FOURR; SLANT; CONTRS
;
_computing_publication_material
;
Xtal3.71 (Hall et al., 2000) programs: BONDLA; ATABLE; CIFIO
;
_computing_structure_refinement
;
Xtal3.71 (Hall et al., 2000) program: CRYLSQ
;
_computing_structure_solution
;
Atomic parameters from Norberg et al. (2000)
;
_diffrn_ambient_temperature      10.5(3)
_diffrn_measurement_device_type  'Huber 512 goniometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16753
_diffrn_reflns_reduction_process 'No monochr Lp applied'
_diffrn_reflns_theta_max         50.14
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1974)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.029
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             764.5
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.67
_refine_diff_density_min         -1.54
_refine_ls_abs_structure_details 'Flack (1983) parameter refined'
_refine_ls_abs_structure_Flack   0.508(13)
_refine_ls_extinction_coef       53E2(2)
_refine_ls_extinction_expression
'Larson, 1970, Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     'Isotropic Gaussian (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_all   1.182
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     156
_refine_ls_number_reflns         8961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.017
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/su_max          0.00086
_refine_ls_shift/su_mean         0.000054
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0015(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.037
_refine_ls_wR_factor_gt          0.037
_refine_ls_wR_factor_ref         0.037
_reflns_number_gt                8961
_reflns_number_total             8961
_reflns_threshold_expression     'F > 0\s(F)'
_cod_data_source_file            os0106.cif
_cod_data_source_block           10K
_cod_original_sg_symbol_Hall     'p 2c -2n'
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               2103915
_cod_database_fobs_code          2103915