Structures of two new high-pressure forms of AlPO~4~ by X-ray powder diffraction and NMR spectroscopy
Kanzaki, Masami; Xue, Xianyu; Reibstein, Sindy; Berryman, Eleanor; Namgung, Seonyi; Acta Crystallographica Section B 67 (2011) 30–40; doi:10.1107/S0108768110051050

data_2104906
_publ_section_title
;
 Structures of two new high-pressure forms of AlPO~4~ by X-ray powder
 diffraction and NMR spectroscopy
;
_journal_coeditor_code           WH5011
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              30
_journal_page_last               40
_journal_paper_doi               10.1107/S0108768110051050
_journal_volume                  67
_journal_year                    2011
_chemical_formula_analytical     'Al O4 P'
_chemical_formula_moiety         'Al O4 P'
_chemical_formula_structural     'Al P O4'
_chemical_formula_sum            'Al O4 P'
_chemical_formula_weight         121.95
_chemical_name_common            'aluminum orthophosphate'
_chemical_name_systematic        ' AlPO4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.7426(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   6.13219(6)
_cell_length_b                   14.34650(10)
_cell_length_c                   8.57620(9)
_cell_measurement_temperature    300
_cell_volume                     729.656(12)
_computing_molecular_graphics    VESTA
_computing_structure_refinement  RIETAN-FP
_computing_structure_solution    FOX
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00036
_exptl_absorpt_coefficient_mu    3.25
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_instr_location
; BL19B2, SPring-8
  1-1 Koto, Sayo-cho,
  Hyogo 679-5198
  Japam
;
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        77.490
_pd_meas_2theta_range_min        7.010
_pd_meas_number_of_points        7049
_pd_meas_scan_method             step
_pd_prep_cool_rate               30000
_pd_prep_pressure                7000000
_pd_prep_temperature             1773(2)
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        77.490
_pd_proc_2theta_range_min        7.010
_pd_proc_info_data_reduction     ' '
_pd_proc_info_excluded_regions   '0-7, 77.5-80'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0355
_pd_proc_ls_prof_wR_expected     0.0313
_pd_proc_ls_prof_wR_factor       0.0489
_pd_proc_wavelength              1.00036
_pd_spec_mounting                ' capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              3.0
_pd_spec_size_equat              0.3
_pd_spec_size_thick              0.3
_refine_ls_goodness_of_fit_all   1.55
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            wh5011.cif
_cod_data_source_block           P21c
_cod_original_cell_volume        729.70(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104906
_cod_database_fobs_code          2104906