#------------------------------------------------------------------------------
#$Date: 2018-01-23 14:43:58 +0200 (Tue, 23 Jan 2018) $
#$Revision: 205493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/65/7036561.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_7036561
loop_
_publ_author_name
'Cheng, Fangrui'
'Xia, Zhiguo'
'Molokeev, Maxim S.'
'Jing, Xiping'
_publ_section_title
;
 Effects of composition modulation on the luminescence properties of
 Eu(3+) doped Li1-xAgxLu(MoO4)2 solid-solution phosphors.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18078
_journal_page_last               18089
_journal_paper_doi               10.1039/c5dt02760h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'Li Lu Mo2 O8'
_chemical_formula_sum            'Li Lu Mo2 O8'
_chemical_formula_weight         501.79
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.10332(11)
_cell_length_b                   5.10332(11)
_cell_length_c                   11.08290(27)
_cell_measurement_temperature    300
_cell_volume                     288.642(11)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    66.960
_exptl_crystal_density_diffrn    5.773484
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
PO on (024)
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        7.498
_pd_proc_ls_prof_wR_expected     4.823
_pd_proc_ls_prof_wR_factor       11.790
_pd_proc_number_of_points        8846.15385
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.445
_refine_ls_R_I_factor            0.90
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c5dt02760h5.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7036559--7036562.cif.'
_cod_original_cell_volume        288.642(15)
_cod_original_sg_symbol_Hall
;
-I 4ad
;
_cod_original_sg_symbol_H-M      I41/a
_cod_original_formula_sum
;
Li Lu Mo2 O8
;
_cod_database_code               7036561
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y+1/2, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, -y+1/2, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'
'-y+1/4, x-1/4, z-1/4'
'-y-1/4, x+1/4, z+1/4'
'-y-1/4, x-1/4, -z-1/4'
'y+1/4, -x+1/4, z+1/4'
'y+1/4, -x-1/4, -z-1/4'
'y-1/4, -x+1/4, -z+1/4'
'y-1/4, -x-1/4, z-1/4'
'x, y+1/2, -z'
'x+1/2, y, -z+1/2'
'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_occupancy
_atom_site_B_iso_or_equiv
Li Li 0 0.25 0.625 0.5 0.700(82)
Lu Lu 0 0.25 0.625 0.5 0.700(82)
Mo Mo 0 0.25 0.125 1 0.810(81)
O O 0.2466(14) 0.09115(86) 0.03985(39) 1 1.17(16)
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.5406 1.0000
1.5443 0.5000
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O Li O 69.36(25) 4_555 5_555
O Li O 73.75(22) 4_555 7_556
O Li O 99.16(21) 4_555 9_556
O Li O 153.16(90) 4_555 13_566
O Li O 74.94(22) 4_555 15_455
O Li O 132.97(48) 4_555 16_455
O Li O 126.08(37) 5_555 7_556
O Li O 79.75(20) 5_555 15_455
O Lu O 69.36(25) 4_555 5_555
O Lu O 73.75(22) 4_555 7_556
O Lu O 99.16(21) 4_555 9_556
O Lu O 153.16(90) 4_555 13_566
O Lu O 74.94(22) 4_555 15_455
O Lu O 132.97(48) 4_555 16_455
O Lu O 126.08(37) 5_555 7_556
O Lu O 79.75(20) 5_555 15_455
O Mo O 115.54(38) 1_555 3_555
O Mo O 106.52(30) 1_555 6_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li O 2.3652(60) 4_555
Li O 2.3806(53) 5_555
Lu O 2.3652(60) 4_555
Lu O 2.3806(53) 5_555
Mo O 1.7696(59) .
