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#$Date: 2021-06-07 12:22:07 +0300 (Mon, 07 Jun 2021) $
#$Revision: 266216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/31/1563186.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_1563186
loop_
_publ_author_name
'Asiri Naidu, S.'
'Boudin, S.'
'Varadaraju, U.V.'
'Raveau, B.'
_publ_section_title
;
 Host-sensitized emission of LiInW2O8 wolframites: From red-Eu3+ to
 white-Dy3+ phosphors
;
_journal_issue                   9
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2566
_journal_page_last               2570
_journal_paper_doi               10.1016/j.jssc.2011.07.029
_journal_volume                  184
_journal_year                    2011
_chemical_formula_structural     LiInW2O8
_chemical_formula_sum            'In Li O8 W2'
_chemical_formula_weight         617.455
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 91.0820(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.58096(1)
_cell_length_b                   11.59048(2)
_cell_length_c                   4.95688(1)
_cell_volume                     550.3531(16)
_computing_structure_refinement  'Fullprof Suite 1.00 (Feb 2007)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'X'Pert Pro Panalytical Philips'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source_type              'X-ray tube'
_exptl_crystal_density_diffrn    7.45
_pd_calc_method                  'Rietveld refinement'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.013130
_pd_meas_2theta_range_max        120.00
_pd_meas_2theta_range_min        10.00
_pd_meas_number_of_points        8378
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.013130
_pd_proc_2theta_range_max        120.00
_pd_proc_2theta_range_min        10.00
_pd_proc_ls_prof_R_factor        0.0504
_pd_proc_ls_prof_wR_expected     0.0155
_pd_proc_ls_prof_wR_factor       0.0675
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         3.21
_refine_diff_density_min         -2.31
_refine_ls_number_constraints    0
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_I_factor            0.0837
_refine_ls_shift/su_max          0.25
_refine_ls_weighting_scheme      sigma
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_observed          407
_cod_data_source_file            JSSC-2011-184-2566.cif
_cod_data_source_block           LiInW2O8
_cod_original_cell_volume        550.353(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'In1 Li1 O8 W2'
_cod_database_code               1563186
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y, z+1/2'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, y, z'
5 'x+1/2, -y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
W W 8 f 0.2424(1) 0.08932(8) 0.2506(3) 1. 0.21(2)
In IN 4 e 0 0.3389(3) 0.25 1. 0.53(4)
Li LI 4 e 0.5 0.3412(6) 0.25 1. 1.
O(1) O 8 f 0.358(1) 0.050(1) 0.938(3) 1. 0.8(1)
O(2) O 8 f 0.388(1) 0.169(1) 0.387(2) 1. 0.8(1)
O(3) O 8 f 0.352(1) 0.549(1) 0.943(3) 1. 0.8(1)
O(4) O 8 f 0.381(1) 0.688(1) 0.404(2) 1. 0.8(1)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) W O(1) 82.7(9)
O(1) W O(2) 88(1)
O(1) W O(3) 152(1)
O(1) W O(3) 72.9(8)
O(1) W O(4) 101(1)
O(1) W O(2) 81(1)
O(1) W O(3) 73.2(8)
O(1) W O(3) 80.6(8)
O(1) W O(4) 170(1)
O(2) W O(3) 102(1)
O(2) W O(3) 155(1)
O(2) W O(4) 109.4(9)
O(3) W O(3) 88(1)
O(3) W O(4) 101(1)
O(3) W O(4) 91(1)
O(1) In O(1) 104.5(9)
O(1) In O(2) 94.7(9)
O(1) In O(2) 88.4(8)
O(1) In O(4) 166(1)
O(1) In O(4) 89.4(9)
O(1) In O(2) 88.4(8)
O(1) In O(2) 94.7(9)
O(1) In O(4) 89.4(9)
O(1) In O(4) 166(1)
O(2) In O(2) 174.8(8)
O(2) In O(4) 85.9(7)
O(2) In O(4) 90.1(8)
O(2) In O(4) 90.1(8)
O(2) In O(4) 85.9(7)
O(4) In O(4) 76.6(6)
O(2) Li O(2) 65.6(6)
O(2) Li O(3) 159(1)
O(2) Li O(3) 94(1)
O(2) Li O(4) 82.6(7)
O(2) Li O(4) 81.7(7)
O(2) Li O(3) 94(1)
O(2) Li O(3) 159(1)
O(2) Li O(4) 81.7(7)
O(2) Li O(4) 82.6(7)
O(3) Li O(3) 107(1)
O(3) Li O(4) 96.2(9)
O(3) Li O(4) 94.9(8)
O(3) Li O(4) 94.9(8)
O(3) Li O(4) 96.2(9)
O(4) Li O(4) 161.3(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
W O(1) 1.98(1)
W O(1) 2.16(1)
W O(2) 1.79(1)
W O(3) 1.84(1)
W O(3) 2.07(1)
W O(4) 1.81(1)
In O(1) 2.10(1)
In O(1) 2.10(1)
In O(2) 2.08(1)
In O(2) 2.08(1)
In O(4) 2.23(1)
In O(4) 2.23(1)
Li O(2) 2.37(2)
Li O(2) 2.37(2)
Li O(3) 2.15(1)
Li O(3) 2.15(1)
Li O(4) 2.07(1)
Li O(4) 2.07(1)
