Low temperature phase transition and crystal structure of CsMgPO4
Orlova, Maria; Khainakov, Sergey; Michailov, Dmitriy; Perfler, Lukas; Langes, Christoph; Kahlenberg, Volker; Orlova, Albina; Journal of Solid State Chemistry 221 (2015) 224–229; doi:10.1016/j.jssc.2014.09.037

data_1562156
_publ_section_title
;
 Low temperature phase transition and crystal structure of CsMgPO4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              224
_journal_page_last               229
_journal_paper_doi               10.1016/j.jssc.2014.09.037
_journal_volume                  221
_journal_year                    2015
_chemical_formula_analytical     CsMgPO4
_chemical_formula_moiety         'Mg O4 P, Cs'
_chemical_formula_structural     CsMgPO4
_chemical_formula_sum            'Cs Mg O4 P'
_chemical_formula_weight         252.19
_chemical_name_common            'Caesium Magnesium Phosphate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.68583(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.58199(2)
_cell_length_b                   8.95501(1)
_cell_length_c                   5.50344(2)
_cell_measurement_temperature    200
_cell_volume                     472.199(2)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      200
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39983
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        38.00000
_pd_meas_2theta_range_min        2.21200
_pd_meas_number_of_points        17895
_pd_proc_2theta_range_inc        0.002000
_pd_proc_2theta_range_max        37.9947
_pd_proc_2theta_range_min        2.2067
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        11.6754
_pd_proc_ls_prof_wR_expected     11.4515
_pd_proc_ls_prof_wR_factor       16.3088
_pd_proc_wavelength              0.399830
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.0282
_refine_ls_number_parameters     14
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.5571
_cod_data_source_file            JSSC-2015-221-224.cif
_cod_data_source_block           CsMgPO4_200K
_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        472.198(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1562156
_pd_proc_ls_prof_cr_factor       17.3409
_pd_proc_ls_prof_cwr_factor      22.0582
_pd_proc_ls_prof_cwr_expected    15.4886
_pd_proc_ls_prof_chi2            2.0282
_pd_proc_ls_prof_echi2           2.0282