#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/93/4329330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4329330
loop_
_publ_author_name
'Masami Kanzaki'
'Xianyu Xue'
_publ_contact_author_email       mkanzaki@misasa.okayama-u.ac.jp
_publ_contact_author_name        'Masami Kanzaki'
_publ_contact_author_phone       +81-858-43-3802
_publ_section_title
;
 Structural Characterization of Moganite-Type AlPO4 by NMR and Powder
 X-ray Diffraction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6164
_journal_page_last               6172
_journal_paper_doi               10.1021/ic300167k
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        synthetic
_chemical_formula_analytical     'Al P O4'
_chemical_formula_moiety         'Al3 P3 O12'
_chemical_formula_structural     'Al3 P3 O12'
_chemical_formula_sum            'Al3 O12 P3'
_chemical_formula_weight         365.859
_chemical_name_common            'AlPO4 moganite'
_chemical_name_systematic
;
AlPO4 moganite structure (high pressure phase)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.1276(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7438(1)
_cell_length_b                   4.85855(7)
_cell_length_c                   10.8602(2)
_cell_measurement_temperature    300
_cell_volume                     461.364(12)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2011)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_structure_solution    FOX
_diffrn_ambient_temperature      300
_diffrn_detector                 IP
_diffrn_detector_type            2D
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.500290
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    0.3554
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.6336
_exptl_crystal_F_000             360.00
_pd_block_id                     2011-12-18_phase_1
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     'few tens micron'
_pd_instr_location
; BL19B2, SPring-8
  1-1 Koto, Sayo-cho,
  Hyogo 679-5198
  Japam
;
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        77.5000
_pd_meas_2theta_range_min        1.0000
_pd_meas_number_of_points        7651
_pd_meas_scan_method             step
_pd_prep_cool_rate               10000
_pd_prep_pressure                50000
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        49.9900
_pd_proc_2theta_range_min        1.0000
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'composite background function'
_pd_proc_ls_pref_orient_corr     'March-Dollase function'
_pd_proc_ls_profile_function     'Pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.04189
_pd_proc_ls_prof_wR_expected     0.03504
_pd_proc_ls_prof_wR_factor       0.06600
_pd_proc_wavelength              0.500290
_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_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_goodness_of_fit_all   1.8839
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.02574
_refine_ls_R_Fsqd_factor         0.02575
_refine_ls_R_I_factor            0.02959
_refine_ls_shift/su_max          0.0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     1/yi
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic300167k_si_001.cif
_cod_data_source_block           phase_1
_cod_original_cell_volume        461.36(1)
_cod_original_sg_symbol_Hall     '-P 2yc'
_cod_original_sg_symbol_H-M      'P 2/a'
_cod_original_formula_sum        'Al3 P3 O12'
_cod_database_code               4329330
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x+1/2,-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Al1 0.25 0.529(2) 0.5 1 2 f Uiso 0.007(1) Al
Al2 0.0162(6) 0.2597(9) 0.1666(5) 1 4 g Uiso 0.007(1) Al
P1 0.25 -0.042(1) 0 1 2 e Uiso 0.0061(8) P
P2 0.0126(6) 0.2409(9) 0.6665(5) 1 4 g Uiso 0.0061(8) P
O1 1.029(1) -0.063(1) 0.7059(8) 1 4 g Uiso 0.0100(6) O
O2 0.975(1) 0.406(1) 0.7840(8) 1 4 g Uiso 0.0100(6) O
O3 0.1856(9) 0.154(2) 0.0994(8) 1 4 g Uiso 0.0100(6) O
O4 0.1659(8) 0.338(2) 0.6132(8) 1 4 g Uiso 0.0100(6) O
O5 0.8744(8) 0.211(1) 0.0559(7) 1 4 g Uiso 0.0100(6) O
O6 0.8863(8) 0.250(2) 0.5676(7) 1 4 g Uiso 0.0100(6) O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.0413 0.0460 'International Tables for Crystallography, Vol. C'
O O- 0.0010 0.0028 'International Tables for Crystallography, Vol. C'
Al Al 0.0234 0.0247 'International Tables for Crystallography, Vol. C'
Pt Pt -1.2109 4.7411 'International Tables for Crystallography, Vol. C'
loop_
_pd_phase_block_id
2011-12-18_phase_1
