Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe<sup>3+</sup>-doped single-crystal samples.
Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bloise, Andrea; Bosi, Ferdinando; Acta crystallographica Section B, Structural science, crystal engineering and materials 81 (2025) –; doi:10.1107/S2052520624011624

data_2312751
_publ_section_title
;
 Crystal structure and doping in synthetic enstatite: an analysis of
 Li/Fe<sup>3+</sup>-doped single-crystal samples.
;
_journal_issue                   1
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520624011624
_journal_volume                  81
_journal_year                    2025
_chemical_formula_moiety         'Si, 3(O), 0.157(Fe), 0.687(Mg), 0.157(Li)'
_chemical_formula_sum            'Fe0.16 Li0.16 Mg0.69 O3 Si'
_chemical_formula_weight         102.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.1718(4)
_cell_length_b                   8.7706(2)
_cell_length_c                   5.19920(10)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.23
_cell_measurement_theta_min      3.43
_cell_volume                     828.64(3)
_computing_cell_refinement       'Apex3 (Bruker AXS Inc., 2016)'
_computing_data_collection       'Apex3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'Apex3 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Breeze'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20229
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.296
_diffrn_reflns_theta_min         3.228
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_crystal_density_diffrn    3.290
_exptl_crystal_density_meas      ?
_exptl_crystal_description       anhedral
_exptl_crystal_F_000             877
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.883
_exptl_transmission_factor_min   0.629
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0110(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/3 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+0.1879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3231
_reflns_number_total             3458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ra5147.cif
_cod_data_source_block           OPX_3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
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_cod_database_code               2312751
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.629
_shelx_estimated_absorpt_t_max   0.883
_shelx_res_checksum              40594
_shelx_hkl_checksum              75855