##############################################################################
#                                                                            #
# Br-Sr            # SrBr2 rt                                      # 1225756 #
#                                                                            #
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data_1225756
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Sr Br~2~'
_chemical_formula_sum                    'Br2 Sr'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            SrBr₂,tP30,85
_chemical_formula_weight                 247.4

# Bibliographic data

_publ_section_title
;
High temperature crystal structures and superionic properties of SrCl₂, SrBr₂, BaCl₂ and BaBr₂
;
_journal_coden_ASTM                      JSSCBI
_journal_name_full                       'J. Solid State Chem.'
_journal_year                            2011
_journal_volume                          184
_journal_page_first                      2925
_journal_page_last                       2935
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Hull S.'
;
Science and Technology Facilities Council (STFC)
Rutherford Appleton Laboratory (STFC)
Chilton-Didcot
United Kingdom
;
'Norberg S.T.'
;
Science and Technology Facilities Council (STFC)
Rutherford Appleton Laboratory (STFC)
Chilton-Didcot
United Kingdom
;
'Ahmed I.'
;
Chalmers University of Technology (CTH)
Department of Chemical and Biological Engineering
Gothenburg
Sweden
;
'Eriksson S.G.'
;
Chalmers University of Technology (CTH)
Department of Chemical and Biological Engineering
Gothenburg
Sweden
;
'Mohn C.E.'
;
Oslo University (UiO)
Center for Materials Science and Nanotechnology (SMN)
Oslo
Norway
;

# Standardized crystallographic data

_cell_length_a                           11.6042
_cell_length_b                           11.6042
_cell_length_c                           7.1306
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             960.2
_cell_formula_units_Z                    10
_space_group_IT_number                   85
_space_group_name_H-M_alt                'P 4/n (origin choice 2)'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '1/2-x, 1/2-y, z'
 3 '-x, -y, -z'
 4 '1/2-y, x, z'
 5 '-y, 1/2+x, -z'
 6 '1/2+x, 1/2+y, -z'
 7 '1/2+y, -x, -z'
 8 'y, 1/2-x, z'
loop_
 _atom_type_symbol
 Br
 Sr
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
 Br2 Br 8 g 0.042 0.1611 0.5996 1
 Sr1 Sr 8 g 0.0855 0.6057 0.2509 1
 Br1 Br 8 g 0.1531 0.0411 0.1229 1
 Sr2 Sr 2 c 0.25 0.25 0.3529 1
 Br3 Br 2 b 0.25 0.75 0.5 1
 Br4 Br 2 a 0.25 0.75 0 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            4.28
_cell_measurement_temperature            291(1)
_cell_measurement_radiation              'neutrons, time-of-flight'
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              291(1)
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type
;
United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, POLARIS
;
_diffrn_radiation_type                   'neutrons, time-of-flight'
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             33
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   ?
_refine_ls_wR_factor_gt                  ?
_pd_proc_ls_proof_R_factor               ?
_pd_proc_ls_proof_wR_factor              0.0147
_refine_ls_R_I_factor                    ?

# End of data set 1225756

