#------------------------------------------------------------------------------
#$Date: 2025-04-25 05:01:31 +0300 (Fri, 25 Apr 2025) $
#$Revision: 299395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/28/2312827.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_2312827
loop_
_publ_author_name
'Spahr, Dominik'
'Stękiel, Michał'
'Zimmer, Dominik'
'Bayarjargal, Lkhamsuren'
'Bunk, Katja'
'Morgenroth, Wolfgang'
'Milman, Victor'
'Refson, Keith'
'Jochym, Dominik'
'Byrne, Peter J. P.'
'Winkler, Björn'
_publ_section_title
;
 Pressure-induced Pb-Pb bonding and phase transition in
 Pb₂SnO₄.
;
_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           62
_space_group_name_Hall           '-P 2c 2n'
_space_group_name_H-M_alt        'P n a m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P n a m'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-05-24T14:40
_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                   9.0691(6)
_cell_length_b                   6.3282(6)
_cell_length_c                   6.3110(2)
_cell_measurement_pressure       21000000(1300000)
_cell_measurement_reflns_used    813
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.83
_cell_measurement_theta_min      1.6
_cell_volume                     362.20(4)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'PerkinElmer XRD 1621'
_diffrn_measured_fraction_theta_full 0.71
_diffrn_measured_fraction_theta_max 0.43
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
' esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.28988
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1940
_diffrn_reflns_theta_full        7.35
_diffrn_reflns_theta_max         17.83
_diffrn_reflns_theta_min         1.6
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    12.52
_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            black
_exptl_crystal_density_diffrn    10.9498
_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         0.64
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       330(40)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.47
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_number_constraints    0
_refine_ls_number_parameters     38
_refine_ls_number_reflns         813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.0033
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0287
_refine_ls_wR_factor_ref         0.0297
_reflns_number_gt                709
_reflns_number_total             813
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            xk5074.cif
_cod_data_source_block           Pb2SnO4-Pnam-P7
_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               2312827
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x,y,-z+1/2
7 x+1/2,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.329942(19) 0.04924(4) -0.01000(3) Uani 0.01364(8) 8 1 d . . .
Sn1 Sn 0.50515(4) 0.48897(9) 0.25 Uani 0.01117(14) 4 1 d . . .
O1 O 0.3188(5) 0.3174(11) 0.25 Uani 0.0130(18) 4 1 d . . .
O2 O 0.7045(6) 0.6259(10) 0.25 Uani 0.0141(18) 4 1 d . . .
O3 O 0.4172(4) 0.6707(8) 0.4877(5) Uani 0.0128(12) 8 1 d . . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Pb1 Pb1 Pb1 3_545 . 3_555 130.592(8) ?
Pb1 Pb1 Pb1 3_545 . 5_655 103.095(9) ?
Pb1 Pb1 Pb1 3_545 . 6_554 92.077(8) ?
Pb1 Pb1 Pb1 3_545 . 6_555 87.923(7) ?
Pb1 Pb1 Sn1 3_545 . 3_545 62.894(10) ?
Pb1 Pb1 Sn1 3_545 . 4_455 63.553(11) ?
Pb1 Pb1 O1 3_545 . . 127.55(12) ?
Pb1 Pb1 O2 3_545 . 4_455 47.60(13) ?
Pb1 Pb1 O3 3_545 . 8_544 84.32(12) ?
Pb1 Pb1 Pb1 3_555 . 5_655 125.880(9) ?
Pb1 Pb1 Pb1 3_555 . 6_554 92.077(8) ?
Pb1 Pb1 Pb1 3_555 . 6_555 87.923(7) ?
Pb1 Pb1 Sn1 3_555 . 3_545 75.354(11) ?
Pb1 Pb1 Sn1 3_555 . 4_455 71.614(11) ?
Pb1 Pb1 O1 3_555 . . 45.94(11) ?
Pb1 Pb1 O2 3_555 . 4_455 101.97(15) ?
Pb1 Pb1 O3 3_555 . 8_544 46.51(12) ?
Pb1 Pb1 Pb1 5_655 . 6_554 92.297(7) ?
Pb1 Pb1 Pb1 5_655 . 6_555 87.703(6) ?
Pb1 Pb1 Sn1 5_655 . 3_545 150.085(10) ?
Pb1 Pb1 Sn1 5_655 . 4_455 145.066(10) ?
Pb1 Pb1 O1 5_655 . . 98.98(11) ?
Pb1 Pb1 O2 5_655 . 4_455 111.29(13) ?
Pb1 Pb1 O3 5_655 . 8_544 172.25(12) ?
Pb1 Pb1 Pb1 6_554 . 6_555 180.0(5) ?
Pb1 Pb1 Sn1 6_554 . 3_545 63.686(6) ?
Pb1 Pb1 Sn1 6_554 . 4_455 119.039(7) ?
Pb1 Pb1 O1 6_554 . . 133.99(12) ?
Pb1 Pb1 O2 6_554 . 4_455 135.93(11) ?
Pb1 Pb1 O3 6_554 . 8_544 89.65(8) ?
Pb1 Pb1 Sn1 6_555 . 3_545 116.314(7) ?
Pb1 Pb1 Sn1 6_555 . 4_455 60.961(6) ?
Pb1 Pb1 O1 6_555 . . 46.01(12) ?
Pb1 Pb1 O2 6_555 . 4_455 44.07(11) ?
Pb1 Pb1 O3 6_555 . 8_544 90.35(8) ?
Sn1 Pb1 Sn1 3_545 . 4_455 55.404(6) ?
Sn1 Pb1 O1 3_545 . . 110.49(11) ?
Sn1 Pb1 O2 3_545 . 4_455 79.70(11) ?
Sn1 Pb1 O3 3_545 . 8_544 36.12(10) ?
Sn1 Pb1 O1 4_455 . . 71.15(11) ?
Sn1 Pb1 O2 4_455 . 4_455 35.16(14) ?
Sn1 Pb1 O3 4_455 . 8_544 37.06(9) ?
O1 Pb1 O2 . . 4_455 80.11(18) ?
O1 Pb1 O3 . . 8_544 74.39(15) ?
O2 Pb1 O3 4_455 . 8_544 71.98(17) ?
Pb1 Sn1 Pb1 3_555 . 4_555 176.511(14) ?
Pb1 Sn1 Pb1 3_555 . 7_555 124.596(6) ?
Pb1 Sn1 Pb1 3_555 . 8_555 52.628(8) ?
Pb1 Sn1 Sn1 3_555 . 2_664 61.713(8) ?
Pb1 Sn1 Sn1 3_555 . 2_665 114.295(12) ?
Pb1 Sn1 O1 3_555 . . 46.53(14) ?
Pb1 Sn1 O2 3_555 . . 138.92(13) ?
Pb1 Sn1 O3 3_555 . . 85.17(10) ?
Pb1 Sn1 O3 3_555 . 2_664 90.15(10) ?
Pb1 Sn1 O3 3_555 . 5_666 135.55(11) ?
Pb1 Sn1 O3 3_555 . 6_555 42.90(11) ?
Pb1 Sn1 Pb1 4_555 . 7_555 58.079(8) ?
Pb1 Sn1 Pb1 4_555 . 8_555 124.596(6) ?
Pb1 Sn1 Sn1 4_555 . 2_664 120.907(12) ?
Pb1 Sn1 Sn1 4_555 . 2_665 62.883(8) ?
Pb1 Sn1 O1 4_555 . . 133.98(13) ?
Pb1 Sn1 O2 4_555 . . 40.99(12) ?
Pb1 Sn1 O3 4_555 . . 91.37(10) ?
Pb1 Sn1 O3 4_555 . 2_664 93.27(10) ?
Pb1 Sn1 O3 4_555 . 5_666 43.79(11) ?
Pb1 Sn1 O3 4_555 . 6_555 137.21(11) ?
Pb1 Sn1 Pb1 7_555 . 8_555 176.511(14) ?
Pb1 Sn1 Sn1 7_555 . 2_664 62.883(8) ?
Pb1 Sn1 Sn1 7_555 . 2_665 120.907(12) ?
Pb1 Sn1 O1 7_555 . . 133.98(13) ?
Pb1 Sn1 O2 7_555 . . 40.99(12) ?
Pb1 Sn1 O3 7_555 . . 137.21(11) ?
Pb1 Sn1 O3 7_555 . 2_664 43.79(11) ?
Pb1 Sn1 O3 7_555 . 5_666 93.27(10) ?
Pb1 Sn1 O3 7_555 . 6_555 91.37(10) ?
Pb1 Sn1 Sn1 8_555 . 2_664 114.295(12) ?
Pb1 Sn1 Sn1 8_555 . 2_665 61.713(8) ?
Pb1 Sn1 O1 8_555 . . 46.53(14) ?
Pb1 Sn1 O2 8_555 . . 138.92(13) ?
Pb1 Sn1 O3 8_555 . . 42.90(11) ?
Pb1 Sn1 O3 8_555 . 2_664 135.55(11) ?
Pb1 Sn1 O3 8_555 . 5_666 90.15(10) ?
Pb1 Sn1 O3 8_555 . 6_555 85.17(10) ?
Sn1 Sn1 Sn1 2_664 . 2_665 173.91(2) ?
Sn1 Sn1 O1 2_664 . . 89.943(15) ?
Sn1 Sn1 O2 2_664 . . 90.434(14) ?
Sn1 Sn1 O3 2_664 . . 133.94(11) ?
Sn1 Sn1 O3 2_664 . 2_664 39.69(12) ?
Sn1 Sn1 O3 2_664 . 5_666 146.40(12) ?
Sn1 Sn1 O3 2_664 . 6_555 39.97(11) ?
Sn1 Sn1 O1 2_665 . . 89.943(15) ?
Sn1 Sn1 O2 2_665 . . 90.434(14) ?
Sn1 Sn1 O3 2_665 . . 39.97(11) ?
Sn1 Sn1 O3 2_665 . 2_664 146.40(12) ?
Sn1 Sn1 O3 2_665 . 5_666 39.69(12) ?
Sn1 Sn1 O3 2_665 . 6_555 133.94(11) ?
O1 Sn1 O2 . . . 172.9(3) ?
O1 Sn1 O3 . . . 88.62(17) ?
O1 Sn1 O3 . . 2_664 91.29(16) ?
O1 Sn1 O3 . . 5_666 91.29(16) ?
O1 Sn1 O3 . . 6_555 88.62(17) ?
O2 Sn1 O3 . . . 96.22(17) ?
O2 Sn1 O3 . . 2_664 84.48(15) ?
O2 Sn1 O3 . . 5_666 84.48(15) ?
O2 Sn1 O3 . . 6_555 96.22(17) ?
O3 Sn1 O3 . . 2_664 173.64(16) ?
O3 Sn1 O3 . . 5_666 79.66(16) ?
O3 Sn1 O3 . . 6_555 93.98(16) ?
O3 Sn1 O3 2_664 . 5_666 106.70(17) ?
O3 Sn1 O3 2_664 . 6_555 79.66(16) ?
O3 Sn1 O3 5_666 . 6_555 173.64(16) ?
Pb1 O1 Pb1 . . 6_555 88.0(2) ?
Pb1 O1 Sn1 . . . 110.62(16) ?
Pb1 O1 Sn1 6_555 . . 110.62(16) ?
Pb1 O2 Pb1 4_555 . 7_555 91.9(2) ?
Pb1 O2 Sn1 4_555 . . 103.9(2) ?
Pb1 O2 Sn1 7_555 . . 103.9(2) ?
Pb1 O3 Sn1 8_555 . . 100.98(17) ?
Pb1 O3 Sn1 8_555 . 2_665 99.15(16) ?
Sn1 O3 Sn1 . . 2_665 100.3(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 Pb1 . 3_545 3.4825(6) ?
Pb1 Pb1 . 3_555 3.4825(6) ?
Pb1 Pb1 . 5_655 3.1493(5) ?
Pb1 Pb1 . 6_554 3.0293(3) ?
Pb1 Pb1 . 6_555 3.2817(3) ?
Pb1 Sn1 . 3_545 3.4168(5) ?
Pb1 Sn1 . 4_455 3.3804(5) ?
Pb1 O1 . . 2.363(5) ?
Pb1 O2 . 4_455 2.284(4) ?
Pb1 O3 . 8_544 2.369(4) ?
Sn1 Sn1 . 2_664 3.1600(2) ?
Sn1 Sn1 . 2_665 3.1600(2) ?
Sn1 O1 . . 2.009(5) ?
Sn1 O2 . . 2.005(6) ?
Sn1 O3 . . 2.052(4) ?
Sn1 O3 . 2_664 2.063(4) ?
Sn1 O3 . 5_666 2.063(4) ?
Sn1 O3 . 6_555 2.052(4) ?
