Anharmonicity and Effect of the Nanostructuring on the Lattice Dynamics of CrSi2
Moll, A.; Viennois, R.; Boehm, M.; Koza, M. M.; Sidis, Y.; Rouquette, J.; Laborde, S.; Debray, J.; Menaert, B.; Castellan, J.-P.; Candolfi, C.; Lenoir, B.; Hermet, P.; Beaudhuin, M.; The Journal of Physical Chemistry C  (2021) –; doi:10.1021/acs.jpcc.1c02738

data_1563781
_publ_section_title
;
 Anharmonicity and Effect of the Nanostructuring on the Lattice Dynamics
 of CrSi2
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.1c02738
_journal_year                    2021
_chemical_formula_moiety         'Cr Si2'
_chemical_formula_sum            'Cr Si2'
_chemical_formula_weight         108.18
_space_group_crystal_system      hexagonal
_space_group_IT_number           181
_space_group_name_Hall           'P 64 2 (0 0 2)'
_space_group_name_H-M_alt        'P 64 2 2'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.4289(2)
_cell_length_b                   4.4289(2)
_cell_length_c                   6.3663(3)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      53.544
_cell_measurement_theta_min      5.316
_cell_volume                     108.146(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean
'SADABS: Area-Detector Absorption Correction;: Madison, WI.'
_diffrn_measured_fraction_theta_full 0.789
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.789
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7271
_diffrn_reflns_point_group_measured_fraction_full 0.826
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         53.544
_diffrn_reflns_theta_min         5.316
_diffrn_source                   'microsource I&#x00B5;S DIAMOND'
_exptl_absorpt_coefficient_mu    8.877
_exptl_absorpt_correction_T_max  1.464705
_exptl_absorpt_correction_T_min  0.8167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    4.983
_exptl_crystal_density_meas      4.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.7748
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.483
_refine_ls_abs_structure_details
;
 Flack x determined using 127 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.395
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.395
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.0196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.478
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                399
_reflns_number_total             433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c02738_si_001.cif
_cod_data_source_block           mo_CrSi2_2_0m_a
_cod_original_cell_volume        108.146(11)
_cod_original_sg_symbol_Hall     'P 64 2c (0 0 -1)'
_cod_database_code               1563781
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.8167
_shelx_estimated_absorpt_t_max   1.464705
_shelx_res_checksum              36883
_shelx_hkl_checksum              23191