First-Order Phase Transition in a New CaCu5-Related Antimonide, CePt5Sb
Salamakha, L.; Bauer, E.; Michor, H.; Hilscher, G.; Müller, H.; Svagera, R.; Sologub, O.; Rogl, P.; Hester, J.; Roisnel, T.; Giester, G.; Mudryi, S.; Chemistry of Materials 23 (2011) 4016–; doi:10.1021/cm201584f

data_4000805
_publ_section_title
;
 First-Order Phase Transition in a New CaCu5-Related Antimonide, CePt5Sb
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4016
_journal_paper_doi               10.1021/cm201584f
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'Ce0.33 Pt1.67 Sb0.33'
_chemical_formula_weight         412.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2011-06-04T20:10:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.3535(2)
_cell_length_b                   5.3535(2)
_cell_length_c                   31.0814(12)
_cell_measurement_temperature    293(2)
_cell_volume                     771.45(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            1518
_diffrn_reflns_theta_full        34.94
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    49.704
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             998
_refine_diff_density_max         3.534
_refine_diff_density_min         -2.95
_refine_diff_density_rms         0.627
_refine_ls_extinction_coef       0.000142(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                650
_reflns_number_total             768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm201584f_si_001.cif
_cod_data_source_block           ceptsb
_cod_database_code               4000805