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| #------------------------------------------------------------------------------ | ||
| #$Date: 2013-12-13 16:53:45 +0000 (Fri, 13 Dec 2013) $ | ||
| #$Revision: 91654 $ | ||
| #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/18/4001848.cif $ | ||
| #------------------------------------------------------------------------------ | ||
| # | ||
| # This file is available in the Crystallography Open Database (COD), | ||
| # http://www.crystallography.net/ | ||
| # | ||
| # All data on this site have been placed in the public domain by the | ||
| # contributors. | ||
| # | ||
| data_4001848 | ||
| loop_ | ||
| _publ_author_name | ||
| 'Janssen, Yuri' | ||
| 'Santhanagopalan, Dhamodaran' | ||
| 'Qian, Danna' | ||
| 'Chi, Miaofang' | ||
| 'Wang, Xiaoping' | ||
| 'Hoffmann, Christina' | ||
| 'Meng, Ying Shirley' | ||
| 'Khalifah, Peter G.' | ||
| _publ_section_title | ||
| ; | ||
| Reciprocal Salt Flux Growth of LiFePO4Single Crystals with Controlled | ||
| Defect Concentrations | ||
| ; | ||
| _journal_issue 22 | ||
| _journal_name_full 'Chemistry of Materials' | ||
| _journal_page_first 4574 | ||
| _journal_paper_doi 10.1021/cm4027682 | ||
| _journal_volume 25 | ||
| _journal_year 2013 | ||
| _chemical_formula_moiety 'Li1 Fe1 P1 O4' | ||
| _chemical_formula_sum 'Fe Li O4 P' | ||
| _chemical_formula_weight 157.8 | ||
| _space_group_IT_number 62 | ||
| _symmetry_cell_setting orthorhombic | ||
| _symmetry_Int_Tables_number 62 | ||
| _symmetry_space_group_name_Hall '-P 2ac 2n' | ||
| _symmetry_space_group_name_H-M 'P n m a' | ||
| _audit_creation_method 'Jana2006 Version : 04/04/2013' | ||
| _cell_angle_alpha 90 | ||
| _cell_angle_beta 90 | ||
| _cell_angle_gamma 90 | ||
| _cell_formula_units_Z 4 | ||
| _cell_length_a 10.3244(2) | ||
| _cell_length_b 6.0064(3) | ||
| _cell_length_c 4.6901(5) | ||
| _cell_measurement_reflns_used 11430 | ||
| _cell_measurement_temperature 293 | ||
| _cell_measurement_theta_max 45.53 | ||
| _cell_measurement_theta_min 3.38 | ||
| _cell_volume 290.84(3) | ||
| _computing_cell_refinement | ||
| ; | ||
| CrysAlisPro, Agilent Technologies, | ||
| Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) | ||
| (compiled Oct 27 2011,15:02:11) | ||
| ; | ||
| _computing_data_collection | ||
| ; | ||
| CrysAlisPro, Agilent Technologies, | ||
| Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) | ||
| (compiled Oct 27 2011,15:02:11) | ||
| ; | ||
| _computing_data_reduction | ||
| ; | ||
| CrysAlisPro, Agilent Technologies, | ||
| Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) | ||
| (compiled Oct 27 2011,15:02:11) | ||
| ; | ||
| _diffrn_ambient_temperature 293 | ||
| _diffrn_detector_area_resol_mean 10.4962 | ||
| _diffrn_measured_fraction_theta_full 0.99 | ||
| _diffrn_measured_fraction_theta_max 0.99 | ||
| _diffrn_measurement_device 'four-cycle diffractometer' | ||
| _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini' | ||
| _diffrn_measurement_method '\w scans' | ||
| _diffrn_radiation_monochromator graphite | ||
| _diffrn_radiation_probe x-ray | ||
| _diffrn_radiation_source 'Enhance (Mo) X-ray Source' | ||
| _diffrn_radiation_type 'Mo K\a' | ||
| _diffrn_radiation_wavelength 0.7107 | ||
| _diffrn_reflns_av_R_equivalents 0.0367 | ||
| _diffrn_reflns_av_sigmaI/netI 0.0119 | ||
| _diffrn_reflns_limit_h_max 20 | ||
| _diffrn_reflns_limit_h_min -20 | ||
| _diffrn_reflns_limit_k_max 12 | ||
| _diffrn_reflns_limit_k_min -12 | ||
| _diffrn_reflns_limit_l_max 9 | ||
| _diffrn_reflns_limit_l_min -9 | ||
| _diffrn_reflns_number 23031 | ||
| _diffrn_reflns_theta_full 45.64 | ||
| _diffrn_reflns_theta_max 45.64 | ||
| _diffrn_reflns_theta_min 3.95 | ||
| _exptl_absorpt_coefficient_mu 5.524 | ||
| _exptl_absorpt_correction_T_max 0.449 | ||
| _exptl_absorpt_correction_T_min 0.322 | ||
| _exptl_absorpt_correction_type analytical | ||
| _exptl_absorpt_process_details | ||
| ; | ||
| CrysAlisPro, Agilent Technologies, | ||
| Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) | ||
| (compiled Oct 27 2011,15:02:11) | ||
| Analytical numeric absorption correction using a multifaceted crystal | ||
| model based on expressions derived by R.C. Clark & J.S. Reid. | ||
| (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) | ||
| ; | ||
| _exptl_crystal_density_diffrn 3.6523 | ||
| _exptl_crystal_F_000 308 | ||
| _exptl_crystal_size_max 0.299 | ||
| _exptl_crystal_size_mid 0.28 | ||
| _exptl_crystal_size_min 0.235 | ||
| _refine_diff_density_max 0.62 | ||
| _refine_diff_density_min -0.36 | ||
| _refine_ls_extinction_coef 8750(190) | ||
| _refine_ls_extinction_method | ||
| 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' | ||
| _refine_ls_goodness_of_fit_gt 1.42 | ||
| _refine_ls_goodness_of_fit_ref 1.38 | ||
| _refine_ls_number_constraints 0 | ||
| _refine_ls_number_parameters 46 | ||
| _refine_ls_number_reflns 1312 | ||
| _refine_ls_number_restraints 0 | ||
| _refine_ls_R_factor_all 0.0178 | ||
| _refine_ls_R_factor_gt 0.0154 | ||
| _refine_ls_shift/su_max 0.0135 | ||
| _refine_ls_shift/su_mean 0.0028 | ||
| _refine_ls_structure_factor_coef Fsqd | ||
| _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) | ||
| _refine_ls_weighting_scheme sigma | ||
| _refine_ls_wR_factor_gt 0.0413 | ||
| _refine_ls_wR_factor_ref 0.0421 | ||
| _reflns_number_gt 1198 | ||
| _reflns_number_total 1312 | ||
| _reflns_threshold_expression I>3\s(I) | ||
| _[local]_cod_data_source_file cm4027682_si_002.cif | ||
| _[local]_cod_data_source_block X9_occupancies_free | ||
| _[local]_cod_chemical_formula_sum_orig 'Fe1 Li1 O4 P1' | ||
| _cod_depositor_comments | ||
| ; | ||
| The following automatic conversions were performed: | ||
|
|
||
| '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according | ||
| to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary | ||
| named 'cif_core.dic' version 2.4.2 from 2011-04-26. | ||
|
|
||
| Automatic conversion script | ||
| Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius | ||
| ; | ||
| _cod_database_code 4001848 | ||
| loop_ | ||
| _symmetry_equiv_pos_site_id | ||
| _symmetry_equiv_pos_as_xyz | ||
| 1 x,y,z | ||
| 2 -x+1/2,-y,z+1/2 | ||
| 3 -x,y+1/2,-z | ||
| 4 x+1/2,-y+1/2,-z+1/2 | ||
| 5 -x,-y,-z | ||
| 6 x+1/2,y,-z+1/2 | ||
| 7 x,-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_mutiplicity | ||
| _atom_site_occupancy | ||
| _atom_site_calc_flag | ||
| Fe1 Fe 0.282201(11) 0.25 0.97474(3) Uani 0.00667(3) 4 1.0040(16) d | ||
| P1 P 0.094860(19) 0.25 0.41822(4) Uani 0.00522(5) 4 1 d | ||
| O1 O 0.09695(6) 0.25 0.74277(12) Uani 0.00891(13) 4 1.025(3) d | ||
| O2 O 0.45715(6) 0.25 0.20605(13) Uani 0.00879(13) 4 1.030(3) d | ||
| O3 O 0.16556(4) 0.04652(7) 0.28486(9) Uani 0.00912(9) 8 1.035(3) d | ||
| Li1 Li 0 0 0 Uani 0.0166(6) 4 1.000(15) d | ||
| loop_ | ||
| _atom_site_aniso_label | ||
| _atom_site_aniso_type_symbol | ||
| _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 | ||
| Fe1 Fe 0.00642(5) 0.00595(5) 0.00765(5) 0 0.00037(3) 0 | ||
| P1 P 0.00551(8) 0.00552(8) 0.00462(8) 0 0.00018(5) 0 | ||
| O1 O 0.0105(3) 0.0109(2) 0.00533(19) 0 -0.00012(15) 0 | ||
| O2 O 0.0065(2) 0.0112(2) 0.0087(2) 0 0.00036(15) 0 | ||
| O3 O 0.01126(18) 0.00747(15) 0.00862(15) 0.00237(11) 0.00146(11) 0.00023(11) | ||
| Li1 Li 0.0200(11) 0.0154(10) 0.0142(9) -0.0029(7) -0.0022(6) -0.0037(6) | ||
| loop_ | ||
| _atom_type_symbol | ||
| _atom_type_scat_dispersion_real | ||
| _atom_type_scat_dispersion_imag | ||
| _atom_type_scat_source | ||
| Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' | ||
| Li -0.0003 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' | ||
| O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' | ||
| P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' | ||
| 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_3 | ||
| _geom_angle | ||
| O1 Fe1 O2 . 1_556 178.64(2) | ||
| O1 Fe1 O3 . 1_556 81.627(17) | ||
| O1 Fe1 O3 . 2_555 90.791(14) | ||
| O1 Fe1 O3 . 7_556 81.627(17) | ||
| O1 Fe1 O3 . 8_555 90.791(14) | ||
| O2 Fe1 O3 1_556 1_556 97.237(18) | ||
| O2 Fe1 O3 1_556 2_555 89.895(15) | ||
| O2 Fe1 O3 1_556 7_556 97.237(18) | ||
| O2 Fe1 O3 1_556 8_555 89.895(15) | ||
| O3 Fe1 O3 1_556 2_555 87.134(16) | ||
| O3 Fe1 O3 1_556 7_556 65.824(16) | ||
| O3 Fe1 O3 1_556 8_555 152.645(16) | ||
| O3 Fe1 O3 2_555 7_556 152.645(16) | ||
| O3 Fe1 O3 2_555 8_555 119.383(18) | ||
| O3 Fe1 O3 7_556 8_555 87.134(16) | ||
| O1 P1 O2 . 4_455 113.10(3) | ||
| O1 P1 O3 . . 113.30(2) | ||
| O1 P1 O3 . 7_555 113.30(2) | ||
| O2 P1 O3 4_455 . 106.37(2) | ||
| O2 P1 O3 4_455 7_555 106.37(2) | ||
| O3 P1 O3 . 7_555 103.63(2) | ||
| O1 Li1 O1 1_554 3_546 180.0(5) | ||
| O1 Li1 O2 1_554 2_554 91.881(17) | ||
| O1 Li1 O2 1_554 4_455 88.119(17) | ||
| O1 Li1 O3 1_554 . 83.729(19) | ||
| O1 Li1 O3 1_554 5_555 96.271(19) | ||
| O1 Li1 O2 3_546 2_554 88.119(17) | ||
| O1 Li1 O2 3_546 4_455 91.881(17) | ||
| O1 Li1 O3 3_546 . 96.271(19) | ||
| O1 Li1 O3 3_546 5_555 83.729(19) | ||
| O2 Li1 O2 2_554 4_455 180.0(5) | ||
| O2 Li1 O3 2_554 . 109.261(19) | ||
| O2 Li1 O3 2_554 5_555 70.739(19) | ||
| O2 Li1 O3 4_455 . 70.739(19) | ||
| O2 Li1 O3 4_455 5_555 109.261(19) | ||
| O3 Li1 O3 . 5_555 180.0(5) | ||
| loop_ | ||
| _geom_bond_atom_site_label_1 | ||
| _geom_bond_atom_site_label_2 | ||
| _geom_bond_site_symmetry_2 | ||
| _geom_bond_distance | ||
| Fe1 O1 . 2.2004(6) | ||
| Fe1 O2 1_556 2.1070(6) | ||
| Fe1 O3 1_556 2.2493(5) | ||
| Fe1 O3 2_555 2.0630(4) | ||
| Fe1 O3 7_556 2.2493(5) | ||
| Fe1 O3 8_555 2.0630(4) | ||
| P1 O1 . 1.5223(7) | ||
| P1 O2 4_455 1.5367(6) | ||
| P1 O3 . 1.5549(4) | ||
| P1 O3 7_555 1.5549(4) | ||
| Li1 O1 1_554 2.1708(5) | ||
| Li1 O1 3_546 2.1708(5) | ||
| Li1 O2 2_554 2.0860(5) | ||
| Li1 O2 4_455 2.0860(5) | ||
| Li1 O3 . 2.1874(4) | ||
| Li1 O3 5_555 2.1874(4) |
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