Metal to Semimetal Transition in CaMgSi Crystals Grown from Mg−Al Flux
Whalen, Jeffrey B.; Zaikina, Julia V.; Achey, Randall; Stillwell, Ryan; Zhou, Haidong; Wiebe, Christopher R.; Latturner, Susan E.; Chemistry of Materials 22 (2010) 1846–; doi:10.1021/cm9033275

data_4000953
_publ_section_title
;
 Metal to Semimetal Transition in CaMgSi Crystals Grown from Mg&#x2212;Al
 Flux
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1846
_journal_paper_doi               10.1021/cm9033275
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'Si, Ca, Mg'
_chemical_formula_sum            'Ca Mg Si'
_chemical_formula_weight         92.48
_chemical_melting_point          1234.1
_chemical_name_common            'calcium-magnesium silicide'
_chemical_name_systematic        'calcium-magnesium silicide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '2009-05-01 T12:00:00-00:00'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.441(2)
_cell_length_b                   4.4100(14)
_cell_length_c                   8.292(3)
_cell_measurement_temperature    100(2)
_cell_volume                     272.10(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2789
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.037(4)
_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   1.168
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+0.0491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                353
_reflns_number_total             366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9033275_si_002.cif
_cod_data_source_block           data
_cod_original_cell_volume        272.09(15)
_cod_original_sg_symbol_H-M      'p n m a'
_cod_database_code               4000953