Heat capacity, structural disorder, and the phase transition in cryolite (NH4)3Ti(O2)F5
I.N. Flerov; M.V. Gorev; V.D. Fokina; M.S. Molokeev; A.D. Vasiliev; A.F. Bovina; N.M. Laptash; Physics of the Solid State 48 (2006) 1559–1567; doi:10.1134/S1063783406080221

data_1529416
_publ_contact_author_address
;
Kirensky Institute of Physics of SB RAS 
Akademgorodok 50-38
660036 Krasnoyarsk
Russia 
;
_publ_contact_author_email       msmolokeev@gmail.com
_publ_contact_author_fax         +(3912)43-89-23
_publ_contact_author_name        'Molokeev Maxim'
_publ_contact_author_phone       +7-950-437-17-72
_publ_section_title
;
 Heat capacity, structural disorder, and the phase transition in cryolite
 (NH4)3Ti(O2)F5
;
_journal_issue                   8
_journal_name_full               'Physics of the Solid State'
_journal_page_first              1559
_journal_page_last               1567
_journal_paper_doi               10.1134/S1063783406080221
_journal_volume                  48
_journal_year                    2006
_chemical_formula_sum            'F5 H12 N3 O2 Ti'
_chemical_formula_weight         228.84
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.23676(18)
_cell_length_b                   9.23676(18)
_cell_length_c                   9.23676(18)
_cell_volume                     788.06(3)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        110.00000
_pd_meas_2theta_range_min        15.00000
_pd_meas_number_of_points        4751
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        110.0391
_pd_proc_2theta_range_min        15.0391
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        7.5526
_pd_proc_ls_prof_wR_expected     7.5475
_pd_proc_ls_prof_wR_factor       9.9556
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     19
_refine_ls_number_reflns         96
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.8644
_cod_data_source_file            NH43TiO2F5.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      'F M 3 M'
_cod_original_formula_sum        'F5 N3 H12 O2 Ti'
_cod_database_code               1529416
_pd_proc_ls_prof_cr_factor       19.1943
_pd_proc_ls_prof_cwr_factor      18.5854
_pd_proc_ls_prof_cwr_expected    14.0899
_pd_proc_ls_prof_chi2            1.7399
_pd_proc_ls_prof_echi2           1.7273