Insight into the structural, elastic and electronic properties of a new orthorhombic 6O-SiC polytype
El Mendili, Yassine; Orberger, Beate; Chateigner, Daniel; Bardeau, Jean-François; Gascoin, Stéphanie; Petit, Sébastien; Perez, Olivier; Khadraoui, Fouzia; Scientific Reports 10 (2020) 7562–; doi:10.1038/s41598-020-64415-4

data_3000243
_publ_section_title
;
 Insight into the structural, elastic and electronic properties of a new
 orthorhombic 6O-SiC polytype
;
_journal_issue                   1
_journal_name_full               'Scientific Reports'
_journal_page_first              7562
_journal_paper_doi               10.1038/s41598-020-64415-4
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C Si'
_chemical_formula_weight         481.2
_chemical_name_mineral           'Moissanite 6O SiC'
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   3.0778(6)
_cell_length_b                   5.3350(14)
_cell_length_c                   15.1219(6)
_cell_measurement_temperature    291.66
_cell_volume                     248.30(8)
_diffrn_ambient_temperature      291.66
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       'Oxford Diffraction CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    14.788
_exptl_crystal_density_diffrn    3.2178
_exptl_crystal_F_000             240
_refine_ls_abs_structure_details '146 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       10(30)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.81
_refine_ls_goodness_of_fit_ref   3.00
_refine_ls_number_constraints    0
_refine_ls_number_parameters     20
_refine_ls_number_reflns         305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0282
_refine_ls_shift/su_mean         0.0117
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                194
_reflns_number_total             305
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cmc21.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.5 from 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 

 6O SiC'added to _chemical_name_mineral

 Extending hold period by 4 months (from 2019-10-23 to 2020-02-23)

 Releasing structure 3000243 into public domain as personal
 communication to COD.

 Changed the bibliography to refer to the peer-reviewed publication
 that the structure was published in.

 Antanas Vaitkus,
 2020-05-11

 Changed the Z value from 1 to 12 and the summary chemical formula
 from 'C12 Si12' to 'C Si'.

 Antanas Vaitkus,
 2020-05-11
;
_cod_original_sg_symbol_Hall     'C -2x;-2yc;2zc'
_cod_database_code               3000243