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#                                                                            #
# Ca-Cl            # CaCl2 rt                                      # 1814519 #
#                                                                            #
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data_1814519
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Ca Cl~2~'
_chemical_formula_sum                    'Ca Cl2'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            CaCl₂,oP6,58
_chemical_formula_weight                 111.0

# Bibliographic data

_publ_section_title
;
Temperature-induced structural changes in CaCl₂, CaBr₂, and CrCl₂: A synchrotron x-ray powder diffraction study
;
_journal_coden_ASTM                      PRBMDO
_journal_name_full
'Phys. Rev. B: Condens. Matter Mater. Phys.'                                  
_journal_year                            2005
_journal_volume                          72
_journal_page_first                      1
_journal_page_last                       6
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Howard C.J.'
;
Australian Nuclear Science and Technology Organisation (ANSTO)
Sydney-Menai
Australia
;
'Kennedy B.J.'
;
Sydney University (USyd)
School of Chemistry
Sydney
Australia
;
'Curfs C.'
;
Newcastle University (UoN)
School of Engineering
Newcastle
Australia
;

# Standardized crystallographic data

_cell_length_a                           6.2877
_cell_length_b                           6.4376
_cell_length_c                           4.1782
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             169.1
_cell_formula_units_Z                    2
_space_group_IT_number                   58
_space_group_name_H-M_alt                'P n n m'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '1/2-x, 1/2+y, 1/2-z'
 3 '1/2-x, 1/2+y, 1/2+z'
 4 '-x, -y, -z'
 5 '-x, -y, z'
 6 '1/2+x, 1/2-y, 1/2-z'
 7 '1/2+x, 1/2-y, 1/2+z'
 8 'x, y, -z'
loop_
 _atom_type_symbol
 Cl
 Ca
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
 Cl Cl 4 g 0.2822 0.3249 0 1
 Ca Ca 2 a 0 0 0 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            2.18
_cell_measurement_temperature            373
_cell_measurement_radiation              'X-rays, synchrotron'
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              373
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type
;
Japan, Tsukuba, High Energy Accelerator Research Organization (KEK), Photon Factory, BL-20B
;
_diffrn_radiation_type                   'X-rays, synchrotron'
_diffrn_radiation_wavelength             0.7078
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   ?
_refine_ls_wR_factor_gt                  ?
_pd_proc_ls_proof_R_factor               0.047
_pd_proc_ls_proof_wR_factor              0.051
_refine_ls_R_I_factor                    ?

# End of data set 1814519

