#------------------------------------------------------------------------------ #$Date: 2013-08-29 16:37:19 +0100 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/18/2011899.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_2011899 loop_ _publ_author_name 'Bj\"ork, Helen' 'Dabkowska, Hanna' 'Greedan, John E.' 'Gustafsson, Torbj\"orn' 'Thomas, John O.' _publ_section_title ; (Li~0.91~Mn~0.09~)Mn~2~O~4~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 331 _journal_page_last 332 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety '(Li0.91 Mn0.09)Mn2 O4 ' _chemical_formula_sum 'Li0.91 Mn2.09 O4' _chemical_formula_weight 185.13 _chemical_name_systematic ; ? #Insert the chemical name here. ; _space_group_IT_number 141 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4bd 2' _symmetry_space_group_name_H-M 'I 41/a m d :2' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 5.7502(9) _cell_length_b 5.7502(9) _cell_length_c 8.637(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 20.00 _cell_measurement_theta_min 19.00 _cell_volume 285.58(12) _computing_cell_refinement 'Rigaku AFC-6R' _computing_data_collection 'STOE IPDS' _computing_data_reduction 'X-RED and X-SHAPE (Stoe & Cie, 1996)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'DISTAN (Lundgren, 1983)' _computing_structure_refinement 'DUPALS (Lundgren, 1983)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 1.0 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measurement_device 'STOE IPDS' _diffrn_measurement_method '\w scan b/P/b' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'xray tube' _diffrn_radiation_type 'Molybdenum K\a~1~' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .049 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1225 _diffrn_reflns_theta_full 28 _diffrn_reflns_theta_max 28.0 _diffrn_reflns_theta_min 4.25 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 8.78 _exptl_absorpt_correction_T_max .377 _exptl_absorpt_correction_T_min .182 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'JANA'98 (Petri\,cek & Du\-15.0\s(Inet)' _[local]_cod_data_source_file sk1365.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'I 41/a m d' _[local]_cod_chemical_formula_sum_orig 'Li0.91 Mn2.09 O4 ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_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 (6 times). '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 2 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_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 (6 times). '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times). '_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times). '_geom_angle_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 (6 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 285.58(11) _cod_database_code 2011899 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2-z 1/4-y,3/4+x,1/4+z 1/4+y,3/4-x,1/4-z 3/4-y,1/4+x,3/4+z 3/4+y,1/4-x,3/4-z 1/2-x,-y,1/2+z 1/2+x,y,1/2-z -x,1/2-y,z x,1/2+y,-z 1/4+y,1/4-x,3/4+z 1/4-y,1/4+x,3/4-z 3/4+y,3/4-x,1/4+z 3/4-y,3/4+x,1/4-z -x,y,z x,-y,-z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z 3/4+y,3/4+x,1/4+z 3/4-y,3/4-x,1/4-z 1/4+y,1/4+x,3/4+z 1/4-y,1/4-x,3/4-z 1/2+x,-y,1/2+z 1/2-x,y,1/2-z x,1/2-y,z -x,1/2+y,-z 3/4-y,1/4-x,3/4+z 3/4+y,1/4+x,3/4-z 1/4-y,3/4-x,1/4+z 1/4+y,3/4+x,1/4-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Mn1 .0079(2) .0070(2) .0159(2) .0000 .0000 -.00166(10) Mn O .0125(8) .0125(9) .0336(9) .0000 -.0028(7) .0000 O 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Mn1 .5000 .0000 .0000 .0103(2) Uani ? . 1.0 Mn O .2762(2) .2500 .01191(17) .0195(8) Uani ? . 1.0 O Mn2 .0000 .7500 .1250 .0190(8) Uiso ? . .093(3) Mn Li .0000 .7500 .1250 .0190(8) Uiso ? . .907(3) Li 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 Mn1 Mn1 6_555 1_555 2.9657(5) no Mn1 Mn1 11_645 1_555 2.8751(4) no Mn1 O 1_555 1_555 1.9322(10) yes Mn1 O 1_555 13_554 2.0619(16) yes O O 5_545 1_555 2.9734(5) no O O 6_555 1_555 2.670(3) no O O 17_655 1_555 2.574(3) no O O 18_555 1_555 2.8824(5) no Mn2 O 12_545 1_555 1.9800(15) yes Li O 12_545 1_555 1.9800(15) yes loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li .000 .000 'International Tables Vol. IV Table 2.2B' Mn .295 .729 'International Tables Vol. IV Table 2.2B' O .008 .006 'International Tables Vol. IV Table 2.2B' 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 O Mn1 O 1_555 1_555 13_554 96.17(6) yes O Mn1 O 1_555 1_555 2_655 180 yes O Mn1 O 1_555 1_555 17_655 83.53(6) yes O Mn1 O 1_555 1_555 18_555 96.47(6) yes O Mn1 O 1_555 1_555 16_545 83.83(6) yes Mn1 O Mn1 ? ? 6 95.84(5) no Mn1 O Mn1 ? ? 11_655 96.14(6) no Mn1 O Mn2 ? ? 12_545 120.16(5) no Mn1 O Li ? ? ? 120.16(5) no Mn1 O Mn2 6 ? 12_545 122.48(7) no Mn1 O Li ? ? ? 122.48(7) no O Mn2 O 5_555 1_555 28_555 110.90(4) yes O Mn2 O 5_555 1_555 15_455 106.66(9) yes O Li O 5_555 1_555 28_555 110.90(4) yes O Li O 5_555 1_555 15_455 106.66(9) yes _cod_database_fobs_code 2011899