LiMn~2~O~4~: a spinel-related low-temperature modification
Tateishi, Kenji; Suda, Katsumi; du Boulay, Douglas; Ishizawa, Nobuo; Oishi, Shuji; Acta Crystallographica, Section E 60 (2004) i18–i21; doi:10.1107/S160053680400025X

data_2203239
_publ_section_title
;
LiMn~2~O~4~: a spinel-related low-temperature modification
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i18
_journal_page_last               i21
_journal_paper_doi               10.1107/S160053680400025X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Li1 Mn2 O4'
_chemical_formula_moiety         'Li1 Mn2 O4'
_chemical_formula_structural     'Li Mn2 O4'
_chemical_formula_sum            'Li Mn2 O4'
_chemical_formula_weight         180.82
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            72
_cell_length_a                   24.7550(9)
_cell_length_b                   24.8832(9)
_cell_length_c                   8.2003(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    297
_cell_measurement_theta_max      86.06
_cell_measurement_theta_min      85.47
_cell_volume                     5051.3(3)
_computing_cell_refinement       'Xtal3.7 (Hall et al., 2000)'
_computing_data_collection       'Diff14A Software (Vaalsta & Hester, 1997)'
_computing_data_reduction        Xtal3.7
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  Xtal3.7
_computing_structure_refinement  Xtal3.7
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_database_code_amcsd             0010421
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  Tsukuba-BL-14A
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     .75044(5)
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .018
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10732
_diffrn_reflns_reduction_process 'equatorial monochr Lp'
_diffrn_reflns_theta_full        36.5
_diffrn_reflns_theta_max         36.5
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 194
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    9.997
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Xtal3.7 ABSORB; Hall et al., 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.28
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             6120
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.046
_refine_diff_density_min         -.653
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.203
_refine_ls_goodness_of_fit_ref   3.203
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .038
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .0004
_refine_ls_shift/su_mean         .00002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .038
_refine_ls_wR_factor_ref         .038
_reflns_number_gt                1557
_reflns_number_total             2642
_reflns_threshold_expression     F>3\s(F)
_cod_original_sg_symbol_Hall     '-f 2uv 2vw'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'Li1 Mn2 O4'
_cod_database_code               2203239
_amcsd_formula_title             LiMn2O4