MIIGe(PO4)2 (M=Ca, Sr, Ba): Crystal structure, phase transitions and thermal expansion
Popa, Karin; Wallez, Gilles; Bregiroux, Damien; Loiseau, Pascal; Journal of Solid State Chemistry 184 (2011) 2629–2634; doi:10.1016/j.jssc.2011.07.037

data_1563126
_publ_section_title
;
 MIIGe(PO4)2 (M=Ca, Sr, Ba): Crystal structure, phase transitions and
 thermal expansion
;
_journal_issue                   10
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2629
_journal_page_last               2634
_journal_paper_doi               10.1016/j.jssc.2011.07.037
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'Ge O8 P2, Ba'
_chemical_formula_structural     BaGe(PO4)2
_chemical_formula_sum            'Ba Ge O8 P2'
_chemical_formula_weight         399.87
_chemical_name_common            'Barium Germanium Diphosphate'
_chemical_name_systematic
; 
Barium Germanium Diphosphate
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.954(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.9671(2)
_cell_length_b                   5.0757(2)
_cell_length_c                   7.7146(2)
_cell_measurement_temperature    293
_cell_volume                     310.802(17)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293
_diffrn_detector                 PixCell
_diffrn_detector_type            'PixCell '
_diffrn_measurement_device_type  'Panalytical X'Pert Pro'
_diffrn_measurement_method       theta-2theta
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         6.00
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    60.091
_exptl_crystal_density_diffrn    4.273
_exptl_crystal_F_000             364.0
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_instr_location               ' 'LCMCP Chimie ParisTech''
_pd_meas_2theta_range_inc        0.013130
_pd_meas_2theta_range_max        139.99637
_pd_meas_2theta_range_min        10.00657
_pd_meas_number_of_points        9901
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.013130
_pd_proc_2theta_range_max        139.9679
_pd_proc_2theta_range_min        8.9933
_pd_proc_ls_background_function  'interpolation between selected points'
_pd_proc_ls_pref_orient_corr     no
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.6426
_pd_proc_ls_prof_wR_expected     2.2432
_pd_proc_ls_prof_wR_factor       7.0676
_pd_proc_wavelength              1.540600
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.089
_refine_ls_goodness_of_fit_all   9.9265
_refine_ls_number_parameters     33
_refine_ls_number_reflns         335
_refine_ls_number_restraints     3
_refine_ls_R_I_factor            4.3518
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.007
_reflns_number_observed          335
_reflns_number_total             335
_cod_data_source_file            JSSC-2011-184-2629.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        310.81(2)
_cod_original_sg_symbol_H-M      'C 2/M'
_cod_original_formula_sum        'Ba1 Ge1 O8 P2'
_cod_database_code               1563126