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_2104905
_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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                98.2630(7)
_cell_angle_beta                 104.6220(8)
_cell_angle_gamma                102.1398(8)
_cell_formula_units_Z            6
_cell_length_a                   6.13280(10)
_cell_length_b                   7.51510(10)
_cell_length_c                   8.58010(10)
_cell_measurement_temperature    300
_cell_volume                     365.895(9)
_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    3.24
_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        76.990
_pd_meas_2theta_range_min        5.910
_pd_meas_number_of_points        6886
_pd_meas_scan_method             step
_pd_prep_cool_rate               30000
_pd_prep_pressure                6000000
_pd_prep_temperature             1523(2)
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        76.990
_pd_proc_2theta_range_min        5.910
_pd_proc_info_excluded_regions
'0-5.9, 8.7-9.3, 12.8-13.7, 15.0-15.7, 77.0-80'
_pd_proc_ls_background_function  'Legendre polynomial x background data'
_pd_proc_ls_pref_orient_corr     'March-Dollase function'
_pd_proc_ls_profile_function     'Splitted Pseudo-Voigt'
_pd_proc_ls_prof_R_factor        0.033
_pd_proc_ls_prof_wR_expected     0.031
_pd_proc_ls_prof_wR_factor       0.045
_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   1.43
_refine_ls_number_constraints    39
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_cod_data_source_file            wh5011.cif
_cod_data_source_block           Pbar1
_cod_original_cell_volume        365.90(10)
_cod_database_code               2104905