#------------------------------------------------------------------------------
#$Date: 2018-01-23 14:43:58 +0200 (Tue, 23 Jan 2018) $
#$Revision: 205493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/57/1545798.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_1545798
loop_
_publ_author_name
'Chang Sung Lim'
'Aleksandr S. Aleksandrovsky'
'Maxim S. Molokeev'
'Aleksandr S. Oreshonkov'
'Victor V. Atuchin'
_publ_section_title
;
 Microwave synthesis and spectroscopic properties of ternary
 scheelite-type molybdate phosphors NaSrLa(MoO4)3:Er3+,Yb3+
;
_journal_issue                   0
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              156
_journal_page_last               163
_journal_paper_doi               10.1016/j.jallcom.2017.04.060
_journal_volume                  713
_journal_year                    2017
_chemical_formula_moiety         'Er0.07 La0.67 Mo4 O16 Yb0.60, 1.333(Na Sr)'
_chemical_formula_sum            'Er0.07 La0.67 Mo4 Na1.33 O16 Sr1.33 Yb0.6'
_chemical_formula_weight         994.85
_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            1
_cell_length_a                   5.30628(10)
_cell_length_b                   5.30628(10)
_cell_length_c                   11.68195(25)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      45
_cell_measurement_theta_min      5
_cell_volume                     328.924(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    63.144
_exptl_crystal_density_diffrn    5.022207
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        9.612
_pd_proc_ls_prof_wR_expected     13.145
_pd_proc_ls_prof_wR_factor       14.634
_pd_proc_number_of_points        4000
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.113
_refine_ls_R_I_factor            2.62
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            NSLM_0p05Er0p45Yb.cif
_cod_data_source_block           a
_cod_original_cell_volume        328.924(14)
_cod_original_sg_symbol_Hall
;
-I 4ad
;
_cod_original_sg_symbol_H-M      I41/a
_cod_original_formula_sum
;
Er0.07 La0.67 Mo4 Na1.33 O16 Sr1.33 Yb0.60
;
_cod_database_code               1545798
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
Na Na 0 0.25 0.625 0.3333333 0.20(19)
Sr Sr 0 0.25 0.625 0.3333333 0.20(19)
La La 0 0.25 0.625 0.1666667 0.20(19)
Er Er 0 0.25 0.625 0.01666667 0.20(19)
Yb Yb 0 0.25 0.625 0.15 0.20(19)
Mo Mo 0 0.25 0.125 1 0.64(20)
O O 0.2495(19) 0.1070(10) 0.03874(50) 1 0.50(26)
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 Na O 68.59(34) 4_555 5_555
O Na O 75.01(27) 4_555 7_556
O Na O 99.17(27) 4_555 9_556
O Na O 151.9(11) 4_555 13_566
O Na O 75.02(29) 4_555 15_455
O Na O 132.94(61) 4_555 16_455
O Na O 127.56(51) 5_555 7_556
O Na O 77.33(28) 5_555 15_455
O Sr O 68.59(34) 4_555 5_555
O Sr O 75.01(27) 4_555 7_556
O Sr O 99.17(27) 4_555 9_556
O Sr O 151.9(11) 4_555 13_566
O Sr O 75.02(29) 4_555 15_455
O Sr O 132.94(61) 4_555 16_455
O Sr O 127.56(51) 5_555 7_556
O Sr O 77.33(28) 5_555 15_455
O La O 68.59(34) 4_555 5_555
O La O 75.01(27) 4_555 7_556
O La O 99.17(27) 4_555 9_556
O La O 151.9(11) 4_555 13_566
O La O 75.02(29) 4_555 15_455
O La O 132.94(61) 4_555 16_455
O La O 127.56(51) 5_555 7_556
O La O 77.33(28) 5_555 15_455
O Er O 68.59(34) 4_555 5_555
O Er O 75.01(27) 4_555 7_556
O Er O 99.17(27) 4_555 9_556
O Er O 151.9(11) 4_555 13_566
O Er O 75.02(29) 4_555 15_455
O Er O 132.94(61) 4_555 16_455
O Er O 127.56(51) 5_555 7_556
O Er O 77.33(28) 5_555 15_455
O Yb O 68.59(34) 4_555 5_555
O Yb O 75.01(27) 4_555 7_556
O Yb O 99.17(27) 4_555 9_556
O Yb O 151.9(11) 4_555 13_566
O Yb O 75.02(29) 4_555 15_455
O Yb O 132.94(61) 4_555 16_455
O Yb O 127.56(51) 5_555 7_556
O Yb O 77.33(28) 5_555 15_455
O Mo O 113.12(49) 1_555 3_555
O Mo O 107.68(40) 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
Na O 2.5240(84) 4_555
Na O 2.4498(73) 5_555
Sr O 2.5240(84) 4_555
Sr O 2.4498(73) 5_555
La O 2.5240(84) 4_555
La O 2.4498(73) 5_555
Er O 2.5240(84) 4_555
Er O 2.4498(73) 5_555
Yb O 2.5240(84) 4_555
Yb O 2.4498(73) 5_555
Mo O 1.8286(83) .
