Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.
Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.; IUCrJ 11 (2024) –; doi:10.1107/S2052252524009722

data_1572969
_publ_section_title
;
 Synthesis, structural and spectroscopic characterization of defect-rich
 forsterite as a representative phase of Martian regolith.
;
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524009722
_journal_volume                  11
_journal_year                    2024
_chemical_compound_source        synthetic
_chemical_formula_analytical     Mg2SiO4
_chemical_formula_structural     Mg2SiO4
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_formula_weight         140.691
_chemical_melting_point          ?
_chemical_name_common            'magnesium silicate'
_chemical_name_mineral           forsterite
_chemical_name_systematic        'magnesium silicate'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_atom_type_scat_source           'TOPAS V6.0 (Bruker AXS, Germany)'
_audit_creation_method           manually
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.7515(1)
_cell_length_b                   10.2127(2)
_cell_length_c                   5.9854(1)
_cell_measurement_temperature    295(2)
_cell_volume                     290.445(10)
_computing_cell_refinement       'TOPAS V6.0 (Bruker AXS, Germany)'
_computing_data_collection       'Diffrac.Suite (Bruker AXS, Germany)'
_computing_molecular_graphics
'Diamond version 4.6.8 (Crystal Impact, Germany)'
_computing_structure_refinement  'TOPAS V6.0 (Bruker AXS, Germany)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 LynxEye-XET
_diffrn_measurement_device       'Bruker D8 Discover'
_diffrn_measurement_method       'reflection, Bragg-Brentano'
_diffrn_radiation_monochromator  LynxEye-XET
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540596
_exptl_crystal_density_diffrn    3.2175
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.0149
_pd_meas_2theta_range_max        85.006
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        3022
_pd_proc_2theta_range_inc        0.0149
_pd_proc_2theta_range_max        85.006
_pd_proc_2theta_range_min        5.000
_pd_proc_ls_prof_wR_factor       0.1114
_pd_proc_number_of_points        3022
_refine_ls_goodness_of_fit_all   1.19
_refine_ls_R_factor_all          0.2222
_refine_ls_shift/su_max          0.0001
_cod_data_source_file            lt5071.cif
_cod_data_source_block           Mg2SiO4_RFO_USI_2121821033
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        290.448(9)
_cod_database_code               1572969
_cell_measurement_2theta_min     5.000
_cell_measurement_2theta_max     85.006
_exptl_powder_colour             white
_pd_proc_ls_prof_r_expected      0.0938
_pd_proc_ls_prof_r_factor_on_p   0.0785