Pressure-induced Pb-Pb bonding and phase transition in Pb<sub>2</sub>SnO<sub>4</sub>.
Spahr, Dominik; Stękiel, Michał; Zimmer, Dominik; Bayarjargal, Lkhamsuren; Bunk, Katja; Morgenroth, Wolfgang; Milman, Victor; Refson, Keith; Jochym, Dominik; Byrne, Peter J. P.; Winkler, Björn; Acta crystallographica Section B, Structural science, crystal engineering and materials 76 (2020) 979–991; doi:10.1107/S205252062001238X

data_2312824
_publ_section_title
;
 Pressure-induced Pb-Pb bonding and phase transition in
 Pb<sub>2</sub>SnO<sub>4</sub>.
;
_journal_coeditor_code           XK5074SUP1
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              979
_journal_page_last               991
_journal_paper_doi               10.1107/S205252062001238X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_structural     'Pb2 Sn O4'
_chemical_formula_sum            'O4 Pb2 Sn'
_chemical_formula_weight         597.108
_chemical_name_systematic        'Tin(IV) Dilead Oxide'
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-05-24T14:00
_audit_creation_method           'Jana2006 Version : 25/10/2015'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3169(6)
_cell_length_b                   6.6337(6)
_cell_length_c                   6.3808(2)
_cell_measurement_pressure       10000000(600000)
_cell_measurement_reflns_used    1004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      2.01
_cell_volume                     394.37(5)
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'PerkinElmer XRD 1621'
_diffrn_measured_fraction_theta_full 0.78
_diffrn_measured_fraction_theta_max 0.47
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.28988
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2357
_diffrn_reflns_theta_full        10.81
_diffrn_reflns_theta_max         18
_diffrn_reflns_theta_min         2.01
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    11.499
_exptl_absorpt_correction_T_max  0.015
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    10.0564
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.62
_refine_diff_density_min         -5.95
_refine_ls_extinction_coef       260(150)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    6.28
_refine_ls_goodness_of_fit_ref   5.97
_refine_ls_number_constraints    0
_refine_ls_number_parameters     26
_refine_ls_number_reflns         1004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.1387
_refine_ls_shift/su_max          0.0108
_refine_ls_shift/su_mean         0.0024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                882
_reflns_number_total             1004
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            xk5074.cif
_cod_data_source_block           Pb2SnO4-Pbam-P4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'O4 Pb2 Sn1'
_cod_database_code               2312824