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#$Date: 2024-10-29 04:55:59 +0200 (Tue, 29 Oct 2024) $
#$Revision: 295660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572969.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1572969
loop_
_publ_author_name
'Jundullah Hanafi, Muchammad Izzuddin'
'Bastonero, Lorenzo'
'Murshed, Mohammad Mangir'
'Robben, Lars'
'Dononelli, Wilke'
'Kirsch, Andrea'
'Marzari, Nicola'
'Gesing, Thorsten M.'
_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
;
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
loop_
_space_group_symop_operation_xyz
'x, y, z '
'-x, -y, -z '
'x+1/2, -y+1/2, -z '
'-x+1/2, y+1/2, z '
'-x, -y, z+1/2 '
'x, y, -z+1/2 '
'-x+1/2, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Mg1 Mg+2 4 0 0 0 1 0.86(4)
Mg2 Mg+2 4 0.0081(4) 0.27743(15) 0.75 1 0.86(4)
Si1 Si+4 4 0.0730(3) 0.40599(15) 0.25 1 0.60(4)
O1 O-2 4 0.2364(5) 0.0920(3) 0.75 1 0.80(5)
O2 O-2 4 0.2803(5) 0.0507(4) 0.25 1 0.80(5)
O3 O-2 8 0.2203(4) 0.3382(2) 0.4646(3) 1 0.80(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O3 Si1 O3 105.064(91)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Si1 O3 1.6182(21)