Modulation of quartz-like GeO~2~ structure by Si substitution: an X-ray diffraction study of Ge~1{-~<i>x</i>}Si<i>~x~</i>O~2~ (0 {łeq} <i>x</i> < 0.2) flux-grown single crystals
Lignie, Adrien; Granier, Dominique; Armand, Pascale; Haines, Julien; Papet, Philippe; Journal of Applied Crystallography 45 (2012) 272–278; doi:10.1107/S0021889812003081

data_2300369
_publ_section_title
;
 Modulation of quartz-like GeO~2~ structure by Si substitution: an X-ray
 diffraction study of Ge~1{-~<i>x</i>}Si<i>~x~</i>O~2~ (0 {\/leq} <i>x</i>
 < 0.2) flux-grown single crystals
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              272
_journal_page_last               278
_journal_paper_doi               10.1107/S0021889812003081
_journal_volume                  45
_journal_year                    2012
_chemical_formula_sum            'Ge0.83 O2 Si0.17'
_chemical_formula_weight         96.83
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-10-20 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.9707(3)
_cell_length_b                   4.9707(3)
_cell_length_c                   5.5873(3)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.275
_cell_measurement_theta_min      3.6334
_cell_volume                     119.555(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2176
_diffrn_reflns_theta_full        32.38
_diffrn_reflns_theta_max         32.38
_diffrn_reflns_theta_min         4.74
_exptl_absorpt_coefficient_mu    15.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46056
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro_Software_system,_Version_1.171.32.
;
_exptl_crystal_density_diffrn    4.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             135
_exptl_crystal_size_max          0.1754
_exptl_crystal_size_mid          0.1616
_exptl_crystal_size_min          0.1028
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), 94 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.031(3)
_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   1.220
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0101
_refine_ls_R_factor_gt           0.0100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0064P)^2^+0.0732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0236
_refine_ls_wR_factor_ref         0.0236
_reflns_number_gt                277
_reflns_number_total             279
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ce5127.cif
_cod_data_source_block           Ge0.8257Si0.1743O2
_cod_original_sg_symbol_H-M      P_31_2_1
_cod_database_code               2300369
_cod_database_fobs_code          2300369