#------------------------------------------------------------------------------ #$Date: 2014-03-15 10:38:07 +0200 (Sat, 15 Mar 2014) $ #$Revision: 106285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/81/2008132.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_2008132 loop_ _publ_author_name 'Mark T. Weller' 'Stephen J. Skinner' _publ_contact_author ; Professor Mark T Weller Department of Chemistry University of Southampton Highfield Southampton SO17 1BJ ; _publ_section_title ; Ba~3~Mn~2~O~8~ determined from neutron powder diffraction ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 154 _journal_page_last 156 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'Ba3 Mn2 O8' _chemical_formula_sum 'Ba3 Mn2 O8' _chemical_formula_weight 649.891 _space_group_IT_number 166 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _audit_creation_method 'from EXP file using GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 3 _cell_length_a 5.710728(16) _cell_length_b 5.710728(16) _cell_length_c 21.44383(10) _cell_measurement_reflns_used 'whole diffractogram' _cell_measurement_temperature 295 _cell_volume 605.642(4) _computing_structure_refinement 'GSAS (Larson & von Dreele, 1994)' _diffrn_ambient_temperature 295 _diffrn_measurement_device ; High Resolution Powder Diffractometer (HRPD) at ISIS ; _diffrn_measurement_method 'Measurement method: neutron scattering, time-of-flight' _diffrn_radiation_type neutron _diffrn_reflns_number 347 _exptl_crystal_colour 'dark green' _exptl_crystal_description powder _refine_ls_goodness_of_fit_obs 1.70 _refine_ls_number_parameters 26 _refine_ls_R_factor_obs 0.064 _refine_ls_shift/su_max 0.001 _refine_ls_wR_factor_obs 0.070 _[local]_cod_data_source_file br1210.cif _[local]_cod_data_source_block Ba3Mn2O8_publ _[local]_cod_cif_authors_sg_H-M 'R -3 m' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'No' changed to 'no' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_cell_volume 605.64 _cod_database_code 2008132 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -y,x-y,+z y-x,-x,+z y-x,+y,+z -y,-x,+z +x,x-y,+z -x,-y,-z +y,y-x,-z x-y,+x,-z x-y,-y,-z +y,+x,-z -x,y-x,-z +x+1/3,+y+2/3,+z+2/3 -y+1/3,x-y+2/3,+z+2/3 y-x+1/3,-x+2/3,+z+2/3 y-x+1/3,+y+2/3,+z+2/3 -y+1/3,-x+2/3,+z+2/3 +x+1/3,x-y+2/3,+z+2/3 -x+2/3,-y+1/3,-z+1/3 +y+2/3,y-x+1/3,-z+1/3 x-y+2/3,+x+1/3,-z+1/3 x-y+2/3,-y+1/3,-z+1/3 +y+2/3,+x+1/3,-z+1/3 -x+2/3,y-x+1/3,-z+1/3 +x+2/3,+y+1/3,+z+1/3 -y+2/3,x-y+1/3,+z+1/3 y-x+2/3,-x+1/3,+z+1/3 y-x+2/3,+y+1/3,+z+1/3 -y+2/3,-x+1/3,+z+1/3 +x+2/3,x-y+1/3,+z+1/3 -x+1/3,-y+2/3,-z+2/3 +y+1/3,y-x+2/3,-z+2/3 x-y+1/3,+x+2/3,-z+2/3 x-y+1/3,-y+2/3,-z+2/3 +y+1/3,+x+2/3,-z+2/3 -x+1/3,y-x+2/3,-z+2/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ba1 0 0 0 0.0149(5) Uiso 1 Mn1 0 0 0.40708(10) 0.0094(5) Uiso 1 Ba2 0 0 0.20692(6) 0.0082(4) Uiso 1 O1 0.16175(12) 0.3235(2) 0.56538(4) 0.0134(2) Uiso 1 O2 0 0 0.32914(7) 0.0257(4) Uiso 1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ba1 Mn1 3.6567(9) no Ba1 Ba2 4.4371(14) no Ba1 Ba2 4.2685(9) no Mn1 O1 1.7055(13) y Mn1 O2 1.671(3) y Ba1 O1 2.7563(10) y Ba1 O2 3.29831(5) y Ba2 Mn1 3.4852(9) no Ba2 Ba2 3.7216(13) no Ba2 O1 2.9062(3) y Ba2 O1 2.8304(16) y Ba2 O2 2.621(2) y loop_ _atom_type_symbol Ba Mn O loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag Ba2 Ba1 Ba2 180.0 no Ba2 Ba1 Ba2 129.427(15) no Ba2 Ba1 Ba2 50.573(15) no Ba2 Ba1 O1 38.00(2) no Ba2 Ba1 O1 142.00(2) no Ba2 Ba1 O2 142.00(9) no Ba2 Ba1 Ba2 83.97(2) no Ba2 Ba1 Ba2 96.03(2) no Ba2 Ba1 O1 137.582(10) no Ba2 Ba1 O1 91.42(3) no Ba2 Ba1 O1 42.418(10) no Ba2 Ba1 O1 88.58(3) no O1 Ba1 O1 64.45(4) no O1 Ba1 O1 179.980000 no O1 Ba1 O1 115.55(4) no O1 Ba1 O2 115.55(6) no O1 Ba1 O1 180.00000 no O1 Ba1 O2 64.446(18) no Ba2 Mn1 Ba2 110.03(4) no Ba2 Mn1 O1 56.22(2) no Ba2 Mn1 O1 140.83(12) no Ba2 Mn1 O2 108.91(4) no O1 Mn1 O1 108.67(8) no O1 Mn1 O2 110.26(8) no Ba1 Ba2 Mn1 108.91(4) no Ba1 Ba2 Ba2 62.37(4) no Ba1 Ba2 O1 100.69(3) no Ba1 Ba2 O1 36.84(3) no Ba1 Ba2 Mn1 55.17(3) no Ba1 Ba2 Mn1 121.66(5) no Ba1 Ba2 Ba2 67.06(2) no Ba1 Ba2 Ba2 129.548(18) no Ba1 Ba2 O1 82.49(3) no Ba1 Ba2 O1 39.77(2) no Ba1 Ba2 O1 123.09(4) no Ba1 Ba2 O1 166.27(4) no Ba1 Ba2 O1 106.063(16) no Ba1 Ba2 O2 50.573(15) no Mn1 Ba2 Mn1 110.03(4) no Mn1 Ba2 Ba2 74.41(2) no Mn1 Ba2 Ba2 171.28(7) no Mn1 Ba2 O1 29.20(2) no Mn1 Ba2 O1 137.47(5) no Mn1 Ba2 O1 87.46(3) no Mn1 Ba2 O1 122.89(4) no Mn1 Ba2 O1 72.07(4) no Mn1 Ba2 O2 71.09(4) no Ba2 Ba2 Ba2 100.21(5) no Ba2 Ba2 O1 94.08(2) no Ba2 Ba2 O1 48.67(2) no Ba2 Ba2 O1 147.91(4) no Ba2 Ba2 O1 99.21(6) no Ba2 Ba2 O1 50.45(3) no Ba2 Ba2 O2 117.6(4) no O1 Ba2 O1 158.54(6) no O1 Ba2 O1 116.642(19) no O1 Ba2 O1 60.76(5) no O1 Ba2 O1 56.95(5) no O1 Ba2 O1 99.12(3) no O1 Ba2 O1 68.48(4) no O1 Ba2 O1 130.81(4) no O1 Ba2 O2 79.31(3) no O1 Ba2 O1 62.57(5) no O1 Ba2 O2 143.16(3) no Ba1 O1 Mn1 107.75(8) no Ba1 O1 Ba2 105.16(4) no Ba1 O1 Ba2 97.81(3) no Mn1 O1 Ba2 147.10(10) no Mn1 O1 Ba2 94.58(3) no Ba2 O1 Ba2 80.88(3) no Ba2 O1 Ba2 158.54(6) no _journal_paper_doi 10.1107/S0108270198011871 _diffrn_radiation_probe neutron