# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2014


data_a

_diffrn_radiation_probe  x-ray
_diffrn_measurement_device_type
;
Rigaku D/max-rB
;
_pd_spec_mount_mode reflection
_pd_meas_scan_method step
 loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
 1.5406    1.0000
 1.5443    0.5000
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_diffrn_radiation_monochromator none

_chemical_name_mineral
;
;

_symmetry_space_group_name_H-M I-4

_symmetry_cell_setting tetragonal
_symmetry_space_group_name_hall 
;
I -4
;

_cell_length_a  5.151716(65)
_cell_length_b  5.151716(65)
_cell_length_c  11.26442(16)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 298.9595(87)
_chemical_formula_moiety
;
Ag Er0.02 Li Mo4 O16 Yb1.98
;
_chemical_formula_sum
;
Ag Er0.02 Li Mo4 O16 Yb1.98
;

_chemical_formula_weight  1100.53
_cell_formula_units_Z 1
_exptl_crystal_density_diffrn  6.11276(18)

_exptl_absorpt_coefficient_mu  74.720

_cell_measurement_temperature  300
_diffrn_ambient_temperature  300


_pd_char_colour
;
colourless
;

_pd_proc_number_of_points 5750
_pd_meas_2theta_range_min 5
_pd_meas_2theta_range_max 120
_pd_meas_2theta_range_inc 0.02

_pd_proc_ls_profile_function TCHZ
_pd_proc_ls_pref_orient_corr
;
no correction
;

_refine_ls_shift/su_max  0.01000
_refine_ls_R_I_factor 0.91 
_pd_proc_ls_prof_wR_factor 5.251
_pd_proc_ls_prof_R_factor 3.931
_pd_proc_ls_prof_wR_expected 2.635
_refine_ls_goodness_of_fit_all 1.993
loop_
_symmetry_equiv_pos_as_xyz
	'x, y, z'
	'-x, -y, z'
	'-y, x, -z'
	'y, -x, -z'
	'-x+1/2, -y+1/2, z+1/2'
	'-y+1/2, x+1/2, -z+1/2'
	'y+1/2, -x+1/2, -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
Li1 Li 0.5 0 0.25 0.25 0.30(19)
Ag1 Ag 0.5 0 0.25 0.25 0.30(19)
Yb1 Yb 0.5 0 0.25 0.495 0.30(19)
Er1 Er 0.5 0 0.25 0.005 0.30(19)
Li2 Li 0.5 0.5 0 0.25 0.30(23)
Ag2 Ag 0.5 0.5 0 0.25 0.30(23)
Yb2 Yb 0.5 0.5 0 0.495 0.30(23)
Er2 Er 0.5 0.5 0 0.005 0.30(23)
Mo1 Mo 0 0 0 1 0.65(25)
Mo2 Mo 0 0.5 0.25 1 0.71(22)
O1 O 0.2643(24) 0.8569(31) 0.0802(11) 1 0.50(40)
O2 O 0.2240(32) 0.3269(36) 0.1607(11) 1 0.95(46)

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
Li1 O1 2.383(13) 1_545
Li1 O2 2.423(17)  .
Ag1 O1 2.383(13) 1_545
Ag1 O2 2.423(17)  .
Yb1 O1 2.383(13) 1_545
Yb1 O2 2.423(17)  .
Er1 O1 2.383(13) 1_545
Er1 O2 2.423(17)  .
Li2 O1 2.381(15)  .
Li2 O2 2.469(15)  .
Ag2 O1 2.381(15)  .
Ag2 O2 2.469(15)  .
Yb2 O1 2.381(15)  .
Yb2 O2 2.469(15)  .
Er2 O1 2.381(15)  .
Er2 O2 2.469(15)  .
Mo1 O1 1.793(15) 1_545
Mo2 O2 1.772(16)  .

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
O1 Li1 O1 73.3(55) 1_545 2_665
O1 Li1 O1 130.1(11) 1_545 6_645
O1 Li1 O2 65.33(77) 1_545 1_555
O1 Li1 O2 75.56(59) 1_545 2_655
O1 Li1 O2 78.31(54) 1_545 6_545
O1 Li1 O2 150.4(23) 1_545 7_555
O2 Li1 O2 130.9(14) 1_555 2_655
O2 Li1 O2 99.93(62) 1_555 6_545
O1 Ag1 O1 73.3(55) 1_545 2_665
O1 Ag1 O1 130.1(11) 1_545 6_645
O1 Ag1 O2 65.33(77) 1_545 1_555
O1 Ag1 O2 75.56(59) 1_545 2_655
O1 Ag1 O2 78.31(54) 1_545 6_545
O1 Ag1 O2 150.4(23) 1_545 7_555
O2 Ag1 O2 130.9(14) 1_555 2_655
O2 Ag1 O2 99.93(62) 1_555 6_545
O1 Yb1 O1 73.3(55) 1_545 2_665
O1 Yb1 O1 130.1(11) 1_545 6_645
O1 Yb1 O2 65.33(77) 1_545 1_555
O1 Yb1 O2 75.56(59) 1_545 2_655
O1 Yb1 O2 78.31(54) 1_545 6_545
O1 Yb1 O2 150.4(23) 1_545 7_555
O2 Yb1 O2 130.9(14) 1_555 2_655
O2 Yb1 O2 99.93(62) 1_555 6_545
O1 Er1 O1 73.3(55) 1_545 2_665
O1 Er1 O1 130.1(11) 1_545 6_645
O1 Er1 O2 65.33(77) 1_545 1_555
O1 Er1 O2 75.56(59) 1_545 2_655
O1 Er1 O2 78.31(54) 1_545 6_545
O1 Er1 O2 150.4(23) 1_545 7_555
O2 Er1 O2 130.9(14) 1_555 2_655
O2 Er1 O2 99.93(62) 1_555 6_545
O1 Li2 O1 135.4(14) 1_555 2_665
O1 Li2 O1 98.27(51) 1_555 3_655
O1 Li2 O2 72.96(64) 1_555 1_555
O1 Li2 O2 74.73(62) 1_555 2_665
O1 Li2 O2 69.47(72) 1_555 4_565
O2 Li2 O2 85.67(49) 1_555 2_665
O2 Li2 O2 122.53(97) 1_555 3_655
O1 Ag2 O1 135.4(14) 1_555 2_665
O1 Ag2 O1 98.27(51) 1_555 3_655
O1 Ag2 O2 72.96(64) 1_555 1_555
O1 Ag2 O2 74.73(62) 1_555 2_665
O1 Ag2 O2 69.47(72) 1_555 4_565
O2 Ag2 O2 85.67(49) 1_555 2_665
O2 Ag2 O2 122.53(97) 1_555 3_655
O1 Yb2 O1 135.4(14) 1_555 2_665
O1 Yb2 O1 98.27(51) 1_555 3_655
O1 Yb2 O2 72.96(64) 1_555 1_555
O1 Yb2 O2 74.73(62) 1_555 2_665
O1 Yb2 O2 69.47(72) 1_555 4_565
O2 Yb2 O2 85.67(49) 1_555 2_665
O2 Yb2 O2 122.53(97) 1_555 3_655
O1 Er2 O1 135.4(14) 1_555 2_665
O1 Er2 O1 98.27(51) 1_555 3_655
O1 Er2 O2 72.96(64) 1_555 1_555
O1 Er2 O2 74.73(62) 1_555 2_665
O1 Er2 O2 69.47(72) 1_555 4_565
O2 Er2 O2 85.67(49) 1_555 2_665
O2 Er2 O2 122.53(97) 1_555 3_655
O1 Mo1 O1 119.48(90) 1_545 2_565
O1 Mo1 O1 104.71(71) 1_545 3_655
O2 Mo2 O2 110.81(92) 1_555 2_565
O2 Mo2 O2 108.81(89) 1_555 6_555
