The mixed-valent titanium phosphate, Li~2~Ti~2~(PO~4~)~3~, dilithium dititanium(III/IV) tris(orthophosphate)
Kee, Yongho; Lee, Seoung-Soo; Yun, Hoseop; Acta Crystallographica, Section E 67 (2011) i49–i49; doi:10.1107/S1600536811031606

data_2230975
_publ_section_title
;
 The mixed-valent titanium phosphate, Li~2~Ti~2~(PO~4~)~3~, dilithium
 dititanium(III/IV) tris(orthophosphate)
;
_journal_coeditor_code           WM2513
_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i49
_journal_page_last               i49
_journal_paper_doi               10.1107/S1600536811031606
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Li2 Ti2 (P O4)3'
_chemical_formula_sum            'Li2 O12 P3 Ti2'
_chemical_formula_weight         394.59
_chemical_name_systematic
;
dilithium dititanium(III/IV) tris(orthophosphate)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0344(5)
_cell_length_b                   8.5795(5)
_cell_length_c                   8.6794(4)
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.34
_cell_volume                     896.14(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics
'locally modified version of ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6671
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.737
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.373
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+10.7789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                974
_reflns_number_total             1004
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2513.cif
_cod_data_source_block           I
_cod_original_cell_volume        896.14(7)
_cod_database_code               2230975
_cod_database_fobs_code          2230975