#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:52:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179601 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/65/4506591.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_4506591
loop_
_publ_author_name
'Takeuchi, Kenneth J.'
'Yau, Shali Z.'
'Menard, Melissa C.'
'Marschilok, Amy C.'
'Takeuchi, Esther S.'
_publ_section_title
;
 Synthetic control of composition and crystallite size of silver
 hollandite, Ag(x)Mn8O16: impact on electrochemistry.
;
_journal_issue                   10
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              5547
_journal_page_last               5554
_journal_paper_doi               10.1021/am301443g
_journal_volume                  4
_journal_year                    2012
_chemical_formula_sum            'Ag1.15 Mn8 O16'
_chemical_formula_weight         819.57
_chemical_name_systematic        ' ?'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_audit_creation_date             2012-02-18T21:14
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-02-18T21:14  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   9.831(11)
_cell_length_b                   9.831
_cell_length_c                   2.872(6)
_cell_measurement_temperature    25
_cell_volume                     277.6(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      25
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2012-02-18T21:14|MM3962C_4|mm|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.025
_pd_meas_2theta_range_max        100.0
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        3601
_pd_phase_name
'from I:/Ag-Hollandite/XRD/Ag Hollandite_Rietvled/mm3962C-std/Ag1.8'
_pd_proc_2theta_range_inc        0.025
_pd_proc_2theta_range_max        99.94982
_pd_proc_2theta_range_min        9.94982
_pd_proc_info_datetime           2012-02-18T21:14:30
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    31.2537     2:   -23.0403     3:    9.03986     4:   -6.05830    
      5:    3.40460     6:   -1.76640    
;
_pd_proc_ls_peak_cutoff          0.02500
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0250 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.1473
_pd_proc_ls_prof_wR_expected     0.1332
_pd_proc_ls_prof_wR_factor       0.1853
_pd_proc_number_of_points        3601
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.39
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.13283
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.021
_reflns_d_resolution_low         6.952
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              0
_reflns_number_total             85
_cod_data_source_file            am301443g_si_001.cif
_cod_data_source_block           MM3962C_4_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (23
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (22 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        277.6(8)
_cod_database_code               4506591
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,+x,+z
3 -x,-y,+z
4 +y,-x,+z
-1 -x,-y,-z
-2 +y,-x,-z
-3 +x,+y,-z
-4 -y,+x,-z
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/2,+x+1/2,+z+1/2
103 -x+1/2,-y+1/2,+z+1/2
104 +y+1/2,-x+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/2,-x+1/2,-z+1/2
-103 +x+1/2,+y+1/2,-z+1/2
-104 -y+1/2,+x+1/2,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ag Ag1 0.0 0.0 0.0 0.575 Uiso 0.0273 2
Mn Mn1 0.1493 0.3321 0.5 1.0 Uiso 0.0068 8
O O1 0.15171 0.19525 0.0 1.0 Uiso 0.0095 8
O O2 0.13563 0.46199 0.0 1.0 Uiso 0.0094 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ag 1.15 0.000 0.000 19.2808 0.64460 16.6885 7.47260 4.80450 24.6605 1.04630
99.8156 5.17900 International_Tables_Vol_C
Mn 8.0 0.000 0.000 11.2819 5.34090 7.35730 0.34320 3.01930 17.8674 2.24410
83.7543 1.08960 International_Tables_Vol_C
O 16.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
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
_geom_angle_publ_flag
Ag1 Ag1 Ag1 180.0 1_554 1_556 n
O1 Mn1 O1 93.73(18) 1_555 1_556 n
O1 Mn1 O1 83.972(10) 1_555 103_555 n
O1 Mn1 O2 84.84(18) 1_555 1_555 n
O1 Mn1 O2 176.370(5) 1_555 1_556 n
O1 Mn1 O2 97.351(12) 1_555 104_455 n
O1 Mn1 O1 83.972(10) 1_556 103_555 n
O1 Mn1 O2 176.370(5) 1_556 1_555 n
O1 Mn1 O2 84.84(18) 1_556 1_556 n
O1 Mn1 O2 97.351(12) 1_556 104_455 n
O1 Mn1 O2 99.172(16) 103_555 1_555 n
O1 Mn1 O2 99.172(16) 103_555 1_556 n
O1 Mn1 O2 178.0496 103_555 104_455 n
O2 Mn1 O2 96.40(18) 1_555 1_556 n
O2 Mn1 O2 79.553(18) 1_555 104_455 n
O2 Mn1 O2 79.553(18) 1_556 104_455 n
Mn1 O1 Mn1 93.73(18) 1_554 1_555 n
Mn1 O1 Mn1 96.028(10) 1_554 103_554 n
Mn1 O1 Mn1 96.028(10) 1_555 103_554 n
Mn1 O2 Mn1 96.40(18) 1_554 1_555 n
Mn1 O2 Mn1 129.90(8) 1_554 102_554 n
Mn1 O2 Mn1 129.90(8) 1_555 102_554 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 2.872(6) 1_554 n
Ag1 Ag1 2.872(6) 1_556 n
Ag1 O1 2.431(5) 1_555 n
Ag1 O1 2.431(5) 2_555 n
Ag1 O1 2.431(5) 3_555 n
Ag1 O1 2.431(5) 4_555 n
Mn1 Mn1 2.872(6) 1_554 n
Mn1 Mn1 2.872(6) 1_556 n
Mn1 Mn1 2.931(5) 103_554 n
Mn1 Mn1 2.931(5) 103_555 n
Mn1 O1 1.9680(31) 1_555 n
Mn1 O1 1.9680(31) 1_556 n
Mn1 O1 1.975(4) 103_555 n
Mn1 O2 1.9265(30) 1_555 n
Mn1 O2 1.9265(30) 1_556 n
Mn1 O2 1.869(4) 104_455 n
O1 Ag1 2.431(5) 1_555 n
O1 Mn1 1.9680(31) 1_554 n
O1 Mn1 1.9680(31) 1_555 n
O1 Mn1 1.975(4) 103_554 n
O2 Mn1 1.9265(30) 1_554 n
O2 Mn1 1.9265(30) 1_555 n
O2 Mn1 1.869(4) 102_554 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
75.0 0.01333 74.56316 77.61136
97.0 0.01031 74.44527 77.54301
98.0 0.01020 74.32764 77.47607
97.0 0.01031 74.21025 77.41058
92.0 0.01087 74.09311 77.34657
87.0 0.01149 73.97622 77.28409
81.0 0.01235 73.85958 77.22316
90.0 0.01111 73.74318 77.16382
104.0 0.00962 73.62703 77.10612
116.0 0.00862 73.51112 77.05009
75.0 0.01333 73.39546 76.99580
80.0 0.01250 73.28005 76.94327
89.0 0.01124 73.16489 76.89256
93.0 0.01075 73.04996 76.84370
93.0 0.01075 72.93527 76.79677
85.0 0.01176 72.82084 76.75180
94.0 0.01064 72.70665 76.70885
88.0 0.01136 72.59270 76.66797
85.0 0.01176 72.47900 76.62923
80.0 0.01250 72.36552 76.59267
81.0 0.01235 72.25230 76.55839
102.0 0.00980 72.13933 76.52641
88.0 0.01136 72.02658 76.49681
95.0 0.01053 71.91409 76.46967
83.0 0.01205 71.80183 76.44505
102.0 0.00980 71.68980 76.42303
92.0 0.01087 71.57803 76.40369
97.0 0.01031 71.46649 76.38709
101.0 0.00990 71.35519 76.37332
91.0 0.01099 71.24413 76.36246
76.0 0.01316 71.13330 76.35461
96.0 0.01042 71.02271 76.34984
86.0 0.01163 70.91236 76.34825
87.0 0.01149 70.80225 76.34994
76.0 0.01316 70.69238 76.35499
98.0 0.01020 70.58274 76.36353
84.0 0.01190 70.47334 76.37563
81.0 0.01235 70.36416 76.39140
90.0 0.01111 70.25523 76.41097
102.0 0.00980 70.14653 76.43445
83.0 0.01205 70.03806 76.46194
87.0 0.01149 69.92983 76.49355
91.0 0.01099 69.82184 76.52944
87.0 0.01149 69.71407 76.56970
73.0 0.01370 69.60654 76.61446
70.0 0.01429 69.49924 76.66386
87.0 0.01149 69.39217 76.71803
73.0 0.01370 69.28534 76.77709
91.0 0.01099 69.17873 77.16292
99.0 0.01010 69.07236 77.23450
70.0 0.01429 68.96622 77.31142
68.0 0.01471 68.86031 77.39382
80.0 0.01250 68.75462 77.48183
90.0 0.01111 68.64917 77.57562
72.0 0.01389 68.54395 77.67532
90.0 0.01111 68.43895 77.78106
88.0 0.01136 68.33418 77.89300
73.0 0.01370 68.22964 78.01125
82.0 0.01220 68.12534 78.13597
92.0 0.01087 68.02125 78.26728
92.0 0.01087 67.91740 78.40530
91.0 0.01099 67.81377 78.55016
95.0 0.01053 67.71036 78.70197
92.0 0.01087 67.60718 78.86080
99.0 0.01010 67.50423 79.02678
75.0 0.01333 67.40150 79.19997
82.0 0.01220 67.29900 79.38040
82.0 0.01220 67.19671 79.56816
77.0 0.01299 67.09466 79.76324
84.0 0.01190 66.99282 79.96566
94.0 0.01064 66.89121 80.17536
79.0 0.01266 66.78983 80.39233
96.0 0.01042 66.68866 80.61646
89.0 0.01124 66.58772 80.84760
87.0 0.01149 66.48699 81.08561
88.0 0.01136 66.38650 81.33028
82.0 0.01220 66.28622 81.58134
83.0 0.01205 66.18616 81.83851
85.0 0.01176 66.08633 82.10141
89.0 0.01124 65.98671 82.36961
88.0 0.01136 65.88731 82.64263
81.0 0.01235 65.78813 82.91992
71.0 0.01408 65.68917 83.20082
92.0 0.01087 65.59043 83.48467
80.0 0.01250 65.49191 83.77066
73.0 0.01370 65.39360 84.05793
77.0 0.01299 65.29551 84.34554
77.0 0.01299 65.19764 84.63246
70.0 0.01429 65.09998 84.91759
93.0 0.01075 65.00254 85.19973
78.0 0.01282 64.90532 85.47762
83.0 0.01205 64.80832 85.74992
78.0 0.01282 64.71152 86.01520
80.0 0.01250 64.61494 86.27203
86.0 0.01163 64.51859 86.51888
84.0 0.01190 64.42244 86.75421
81.0 0.01235 64.32651 86.97643
89.0 0.01124 64.23078 87.18396
97.0 0.01031 64.13527 87.37522
72.0 0.01389 64.03998 87.54866
92.0 0.01087 63.94489 87.70277
87.0 0.01149 63.85002 87.83609
89.0 0.01124 63.75536 87.94729
81.0 0.01235 63.66092 88.03507
75.0 0.01333 63.56668 88.09830
80.0 0.01250 63.47265 88.13599
56.0 0.01786 63.37883 88.14728
77.0 0.01299 63.28523 88.13148
85.0 0.01176 63.19183 88.08810
74.0 0.01351 63.09864 88.01684
77.0 0.01299 63.00566 87.91755
78.0 0.01282 62.91290 87.79034
66.0 0.01515 62.82033 87.63544
73.0 0.01370 62.72797 87.45337
71.0 0.01408 62.63583 87.24471
80.0 0.01250 62.54388 87.01031
79.0 0.01266 62.45216 86.75114
87.0 0.01149 62.36063 86.46832
72.0 0.01389 62.26931 86.16306
69.0 0.01449 62.17819 85.83673
94.0 0.01064 62.08728 85.49075
83.0 0.01205 61.99658 85.12663
69.0 0.01449 61.90608 84.74591
90.0 0.01111 61.81578 84.35017
87.0 0.01149 61.72569 83.94099
78.0 0.01282 61.63580 83.51997
65.0 0.01538 61.54612 83.08865
87.0 0.01149 61.45663 82.64856
70.0 0.01429 61.36735 82.20119
80.0 0.01250 61.27827 81.74796
72.0 0.01389 61.18940 81.29021
70.0 0.01429 61.10072 80.82925
69.0 0.01449 61.01225 80.36626
67.0 0.01493 60.92398 79.90240
67.0 0.01493 60.83591 79.43870
62.0 0.01613 60.74804 78.97613
59.0 0.01695 60.66037 78.51557
69.0 0.01449 60.57290 78.05782
81.0 0.01235 60.48562 77.60360
54.0 0.01852 60.39854 77.15356
79.0 0.01266 60.31167 76.70829
70.0 0.01429 60.22499 76.26827
77.0 0.01299 60.13851 75.83395
78.0 0.01282 60.05223 75.40572
80.0 0.01250 59.96614 74.98389
64.0 0.01563 59.88026 74.56872
90.0 0.01111 59.79456 74.16045
81.0 0.01235 59.70907 73.75925
74.0 0.01351 59.62377 73.36523
72.0 0.01389 59.53866 72.97854
82.0 0.01220 59.45375 72.59920
69.0 0.01449 59.36904 72.22727
64.0 0.01563 59.28452 71.86275
67.0 0.01493 59.20019 71.50563
73.0 0.01370 59.11606 71.15588
68.0 0.01471 59.03212 70.81343
81.0 0.01235 58.94838 70.47823
77.0 0.01299 58.86482 70.15018
65.0 0.01538 58.78146 69.82919
71.0 0.01408 58.69830 69.51516
69.0 0.01449 58.61532 69.20798
61.0 0.01639 58.53253 68.90752
81.0 0.01235 58.44994 68.61366
62.0 0.01613 58.36753 68.32628
78.0 0.01282 58.28532 68.04523
72.0 0.01389 58.20329 67.77038
76.0 0.01316 58.12146 67.50159
67.0 0.01493 58.03982 67.23875
67.0 0.01493 57.95836 66.98167
80.0 0.01250 57.87709 66.73025
70.0 0.01429 57.79602 66.48434
67.0 0.01493 57.71513 66.24381
92.0 0.01087 57.63442 66.00851
63.0 0.01587 57.55391 65.77834
62.0 0.01613 57.47358 65.55314
72.0 0.01389 57.39344 65.33279
71.0 0.01408 57.31349 65.11718
69.0 0.01449 57.23372 64.90617
68.0 0.01471 57.15414 64.69965
81.0 0.01235 57.07474 64.49749
64.0 0.01563 56.99553 64.29959
58.0 0.01724 56.91650 64.10584
88.0 0.01136 56.83766 63.91613
80.0 0.01250 56.75900 63.73036
76.0 0.01316 56.68053 63.54843
55.0 0.01818 56.60224 63.37024
63.0 0.01587 56.52413 63.19569
66.0 0.01515 56.44621 63.02470
57.0 0.01754 56.36846 62.85718
75.0 0.01333 56.29090 62.69304
58.0 0.01724 56.21352 62.53220
64.0 0.01563 56.13633 62.37459
76.0 0.01316 56.05931 62.22013
59.0 0.01695 55.98248 62.06874
64.0 0.01563 55.90582 61.92036
71.0 0.01408 55.82935 61.77492
82.0 0.01220 55.75306 61.63235
68.0 0.01471 55.67694 61.49261
64.0 0.01563 55.60101 61.35562
68.0 0.01471 55.52526 61.22133
67.0 0.01493 55.44968 61.08969
62.0 0.01613 55.37428 60.96065
75.0 0.01333 55.29906 60.83415
71.0 0.01408 55.22402 60.71016
56.0 0.01786 55.14915 60.58863
64.0 0.01563 55.07447 60.46952
63.0 0.01587 54.99996 60.35279
68.0 0.01471 54.92562 60.23840
73.0 0.01370 54.85147 60.12633
51.0 0.01961 54.77748 60.01653
76.0 0.01316 54.70367 59.90899
67.0 0.01493 54.63005 59.80367
56.0 0.01786 54.55659 59.70053
56.0 0.01786 54.48331 59.59958
65.0 0.01538 54.41020 59.50076
78.0 0.01282 54.33727 59.40408
64.0 0.01563 54.26451 59.30952
48.0 0.02083 54.19192 59.21705
49.0 0.02041 54.11951 59.12667
49.0 0.02041 54.04726 59.03836
57.0 0.01754 53.97520 58.95211
61.0 0.01639 53.90330 58.86792
57.0 0.01754 53.83158 58.78578
71.0 0.01408 53.76003 58.70568
57.0 0.01754 53.68864 58.62762
75.0 0.01333 53.61743 58.55161
69.0 0.01449 53.54639 58.47763
53.0 0.01887 53.47552 58.40571
55.0 0.01818 53.40482 58.33584
67.0 0.01493 53.33429 58.26802
59.0 0.01695 53.26393 58.20228
59.0 0.01695 53.19374 58.13861
59.0 0.01695 53.12371 58.07703
58.0 0.01724 53.05386 58.01756
65.0 0.01538 52.98417 57.96021
64.0 0.01563 52.91465 57.90500
59.0 0.01695 52.84530 57.85195
59.0 0.01695 52.77612 57.80108
65.0 0.01538 52.70710 57.75241
55.0 0.01818 52.63824 57.70598
71.0 0.01408 52.56956 57.66182
63.0 0.01587 52.50104 57.61994
62.0 0.01613 52.43269 57.58038
75.0 0.01333 52.36450 57.54317
59.0 0.01695 52.29647 57.50836
63.0 0.01587 52.22862 57.47598
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24.0 0.0417 13.31020 16.10452
21.0 0.0476 13.29453 16.11829
17.0 0.0588 13.27880 16.13277
12.0 0.0833 13.26303 16.14795
16.0 0.0625 13.24719 16.16384
19.0 0.0526 13.23130 16.18045
15.0 0.0667 13.21536 16.19777
18.0 0.0556 13.19936 16.21580
20.0 0.0500 13.18331 16.23457
12.0 0.0833 13.16720 16.25405
18.0 0.0556 13.15103 16.27425
27.0 0.0370 13.13481 16.29517
11.0 0.0909 13.11854 16.31682
12.0 0.0833 13.10221 16.23689
22.0 0.0455 13.08582 16.26041
22.0 0.0455 13.06937 16.28463
14.0 0.0714 13.05287 16.30957
20.0 0.0500 13.03631 16.33523
23.0 0.0435 13.01970 16.36159
16.0 0.0625 13.00303 16.38865
21.0 0.0476 12.98630 16.41640
24.0 0.0417 12.96952 16.44485
22.0 0.0455 12.95267 16.47397
18.0 0.0556 12.93578 16.50378
24.0 0.0417 12.91882 16.53424
15.0 0.0667 12.90180 16.56536
25.0 0.0400 12.88473 16.59713
10.0 0.1000 12.86760 16.62952
19.0 0.0526 12.85041 16.66254
23.0 0.0435 12.83316 16.69616
26.0 . . .
