Lithium cobalt(II) pyrophosphate, Li~1.86~CoP~2~O~7~, from synchrotron X-ray powder data
Zhou, Hui; Upreti, Shailesh; Chernova, Natasha A.; Whittingham, M. Stanley; Acta Crystallographica Section E 67 (2011) i58–i59; doi:10.1107/S1600536811038451

data_2231813
_publ_section_title
;
 Lithium cobalt(II) pyrophosphate, Li~1.86~CoP~2~O~7~, from synchrotron
 X-ray powder data
;
_journal_coeditor_code           BR2175
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i58
_journal_page_last               i59
_journal_paper_doi               10.1107/S1600536811038451
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'Co Li1.865 O7 P2'
_chemical_formula_structural     'Li1.865 Co P2 O7'
_chemical_formula_sum            'Co Li1.865 O7 P2'
_chemical_formula_weight         245.8220
_chemical_melting_point          1023
_chemical_name_common            'Lithium cobalt(II) pyrophosphate'
_chemical_name_systematic
;
Lithium cobalt(II) pyrophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.7664(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.76453(4)
_cell_length_b                   9.69622(4)
_cell_length_c                   10.95952(4)
_cell_measurement_pressure       101.325
_cell_measurement_temperature    297
_cell_volume                     1015.833(7)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2000)'
_computing_data_collection
'Advance Photon Source Argonne National Laboratory'
_computing_data_reduction        'Powder4 (Dragoe, 2001)'
_computing_molecular_graphics    'publCIF (Westrip, 2010)'
_computing_publication_material  'CrystalMaker (Palmer, 2005)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2000)'
_computing_structure_solution    'GSAS (Larson & Von Dreele, 2000)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Advanced Photon Source'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.413988
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    3.214
_exptl_crystal_F_000             948.7
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  pink
_pd_char_particle_morphology     block
_pd_instr_location
;
Advanced Photon Source at Argonne National Laboratory
;
_pd_meas_scan_method             cont
_pd_prep_pressure                101.325
_pd_prep_temperature             873
_pd_proc_info_datetime           2011-08-25T11:21:17
_pd_proc_info_excluded_regions
' Reflections exceeding 2-theta 30 were omitted for the ease of refinement.'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    165.338     2:   -31.4210     3:   -8.19118     4:    6.28432
      5:   -10.8524     6:    14.3842     7:   -8.22810     8:  -0.949190
      9:    13.3092    10:   -14.8044    11:    4.75285    12:   -1.09442
     13:  -0.739293    14:    5.47743    15:   -2.87265    16:    1.05489
     17:   -3.22764    18:    1.21714    19:   0.537209    20:   -3.25962
     21:    2.18736    22:   -1.12437    23:   -2.15219    24:    3.41374
     25:   -3.88852    26:    1.14500    27:    3.06741    28:   -3.05038
     29:   0.529274    30:   0.298855    31:   -4.06399    32:    1.50867
     33:    1.15056    34:   -2.20673    35:   0.550944    36:   5.540140E-02
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
CW Profile function number 3 with  19 terms
Pseudovoigt profile coefficients as parameterized in
Thompson  <i>et al.</i>, (1987) and Finger  <i>et al.</i>
(1994).
Peak tails are ignored  where the intensity is below 0.0010 times the peak
Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0571
_pd_proc_ls_prof_wR_expected     0.0494
_pd_proc_ls_prof_wR_factor       0.0797
_pd_proc_number_of_points        24500
_pd_proc_wavelength              0.413988
_pd_spec_mounting                'kapton capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_pd_spec_size_axial              15
_pd_spec_size_equat              13
_pd_spec_size_thick              10
_refine_ls_goodness_of_fit_all   1.62
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_number_total             2079
_cod_data_source_file            br2175.cif
_cod_data_source_block           I
_cod_database_code               2231813