Temperature induced phase transition of CaMn0.5Zr1.5(PO4)3 phosphate
Orlova, Maria; Perfler, Lukas; Tribus, Martina; Salnikov, Petr; Glorieux, Benoit; Orlova, Albina; Journal of Solid State Chemistry 235 (2016) 36–42; doi:10.1016/j.jssc.2015.12.014

data_1561592
_publ_section_title
;
 Temperature induced phase transition of CaMn0.5Zr1.5(PO4)3 phosphate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              36
_journal_page_last               42
_journal_paper_doi               10.1016/j.jssc.2015.12.014
_journal_volume                  235
_journal_year                    2016
_chemical_formula_sum            'Ca Mn0.5 O12 P3 Zr1.5'
_chemical_formula_weight         489.297
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   8.7850(2)
_cell_length_b                   8.7850(2)
_cell_length_c                   22.6496(3)
_cell_measurement_temperature    298
_cell_volume                     1513.82(5)
_computing_structure_refinement  FULLPROF.2002
_diffrn_ambient_temperature      293
_diffrn_detector                 Mythen1k
_diffrn_detector_type            'microstrip solid-state detector'
_diffrn_measurement_device_type  'STOE STADI MP '
_diffrn_radiation_monochromator  'Ge 111''
_diffrn_radiation_type           X-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.009001
_pd_meas_2theta_range_max        109.85000
_pd_meas_2theta_range_min        5.05400
_pd_meas_number_of_points        11645
_pd_prep_cool_rate               quenching
_pd_proc_2theta_range_inc        0.009001
_pd_proc_2theta_range_max        109.8643
_pd_proc_2theta_range_min        5.0683
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        4.1084
_pd_proc_ls_prof_wR_expected     4.8230
_pd_proc_ls_prof_wR_factor       5.2501
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     46
_refine_ls_number_reflns         353
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.3264
_cod_data_source_file            JSSC-2016-235-36.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Rhombohedral' was changed
to 'rhombohedral' 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        1513.8(2)
_cod_original_sg_symbol_Hall     'R 3 2'
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_original_formula_sum        'Ca1 Mn0.5 Zr1.5 P3 O12'
_cod_database_code               1561592
_pd_proc_ls_prof_cr_factor       14.0879
_pd_proc_ls_prof_cwr_factor      12.6474
_pd_proc_ls_prof_cwr_expected    11.6186
_pd_proc_ls_prof_chi2            1.1849
_pd_proc_ls_prof_echi2           1.1849