# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_300K_ESRF_PAPER_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1433553'
_audit_update_record             
;
2015-10-27 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;

_pd_block_id                     
2015-07-14T10:25|300K_ESRF_PAPER_phase1|mezzadri||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2015-07-14T10:25|300K_ESRF_PAPER_H_05|mezzadri|ESRF
2015-07-14T10:25|300K_ESRF_PAPER_H_06|mezzadri|
2015-07-14T10:25|300K_ESRF_PAPER_H_07|mezzadri|
2015-07-14T10:25|300K_ESRF_PAPER_H_08|mezzadri|
2015-07-14T10:25|300K_ESRF_PAPER_H_09|mezzadri|

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        Pb2FeMoO6
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    310

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   Pb2FeMoO6
_cell_length_a                   7.96476(7)
_cell_length_b                   7.96476
_cell_length_c                   7.96476
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     505.264(14)
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'

_diffrn_ambient_temperature      310
_diffrn_measurement_device_type  '1 synchrotron and 4 banks of neutron TOF'
#for additional information please
#check the _diffrn_measurement_device_type
#entry in each data block

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x,+y,-z
5 -z,+x,+y
6 +y,-z,+x
7 -z,+x,-y
8 -y,-z,+x
9 +y,-z,-x
10 -x,+y,-z
11 -z,-x,+y
12 +x,-y,-z
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y,+x,-z
17 -z,+y,+x
18 +x,-z,+y
19 -z,+y,-x
20 -x,-z,+y
21 +x,-z,-y
22 -y,+x,-z
23 -z,-y,+x
24 +y,-x,-z
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x,-y,+z
-5 +z,-x,-y
-6 -y,+z,-x
-7 +z,-x,+y
-8 +y,+z,-x
-9 -y,+z,+x
-10 +x,-y,+z
-11 +z,+x,-y
-12 -x,+y,+z
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y,-x,+z
-17 +z,-y,-x
-18 -x,+z,-y
-19 +z,-y,+x
-20 +x,+z,-y
-21 -x,+z,+y
-22 +y,-x,+z
-23 +z,+y,-x
-24 -y,+x,+z
101 +x,+y+1/2,+z+1/2
102 +z,+x+1/2,+y+1/2
103 +y,+z+1/2,+x+1/2
104 +x,+y+1/2,-z+1/2
105 -z,+x+1/2,+y+1/2
106 +y,-z+1/2,+x+1/2
107 -z,+x+1/2,-y+1/2
108 -y,-z+1/2,+x+1/2
109 +y,-z+1/2,-x+1/2
110 -x,+y+1/2,-z+1/2
111 -z,-x+1/2,+y+1/2
112 +x,-y+1/2,-z+1/2
113 +y,+x+1/2,+z+1/2
114 +z,+y+1/2,+x+1/2
115 +x,+z+1/2,+y+1/2
116 +y,+x+1/2,-z+1/2
117 -z,+y+1/2,+x+1/2
118 +x,-z+1/2,+y+1/2
119 -z,+y+1/2,-x+1/2
120 -x,-z+1/2,+y+1/2
121 +x,-z+1/2,-y+1/2
122 -y,+x+1/2,-z+1/2
123 -z,-y+1/2,+x+1/2
124 +y,-x+1/2,-z+1/2
-101 -x,-y+1/2,-z+1/2
-102 -z,-x+1/2,-y+1/2
-103 -y,-z+1/2,-x+1/2
-104 -x,-y+1/2,+z+1/2
-105 +z,-x+1/2,-y+1/2
-106 -y,+z+1/2,-x+1/2
-107 +z,-x+1/2,+y+1/2
-108 +y,+z+1/2,-x+1/2
-109 -y,+z+1/2,+x+1/2
-110 +x,-y+1/2,+z+1/2
-111 +z,+x+1/2,-y+1/2
-112 -x,+y+1/2,+z+1/2
-113 -y,-x+1/2,-z+1/2
-114 -z,-y+1/2,-x+1/2
-115 -x,-z+1/2,-y+1/2
-116 -y,-x+1/2,+z+1/2
-117 +z,-y+1/2,-x+1/2
-118 -x,+z+1/2,-y+1/2
-119 +z,-y+1/2,+x+1/2
-120 +x,+z+1/2,-y+1/2
-121 -x,+z+1/2,+y+1/2
-122 +y,-x+1/2,+z+1/2
-123 +z,+y+1/2,-x+1/2
-124 -y,+x+1/2,+z+1/2
201 +x+1/2,+y,+z+1/2
202 +z+1/2,+x,+y+1/2
203 +y+1/2,+z,+x+1/2
204 +x+1/2,+y,-z+1/2
205 -z+1/2,+x,+y+1/2
206 +y+1/2,-z,+x+1/2
207 -z+1/2,+x,-y+1/2
208 -y+1/2,-z,+x+1/2
209 +y+1/2,-z,-x+1/2
210 -x+1/2,+y,-z+1/2
211 -z+1/2,-x,+y+1/2
212 +x+1/2,-y,-z+1/2
213 +y+1/2,+x,+z+1/2
214 +z+1/2,+y,+x+1/2
215 +x+1/2,+z,+y+1/2
216 +y+1/2,+x,-z+1/2
217 -z+1/2,+y,+x+1/2
218 +x+1/2,-z,+y+1/2
219 -z+1/2,+y,-x+1/2
220 -x+1/2,-z,+y+1/2
221 +x+1/2,-z,-y+1/2
222 -y+1/2,+x,-z+1/2
223 -z+1/2,-y,+x+1/2
224 +y+1/2,-x,-z+1/2
-201 -x+1/2,-y,-z+1/2
-202 -z+1/2,-x,-y+1/2
-203 -y+1/2,-z,-x+1/2
-204 -x+1/2,-y,+z+1/2
-205 +z+1/2,-x,-y+1/2
-206 -y+1/2,+z,-x+1/2
-207 +z+1/2,-x,+y+1/2
-208 +y+1/2,+z,-x+1/2
-209 -y+1/2,+z,+x+1/2
-210 +x+1/2,-y,+z+1/2
-211 +z+1/2,+x,-y+1/2
-212 -x+1/2,+y,+z+1/2
-213 -y+1/2,-x,-z+1/2
-214 -z+1/2,-y,-x+1/2
-215 -x+1/2,-z,-y+1/2
-216 -y+1/2,-x,+z+1/2
-217 +z+1/2,-y,-x+1/2
-218 -x+1/2,+z,-y+1/2
-219 +z+1/2,-y,+x+1/2
-220 +x+1/2,+z,-y+1/2
-221 -x+1/2,+z,+y+1/2
-222 +y+1/2,-x,+z+1/2
-223 +z+1/2,+y,-x+1/2
-224 -y+1/2,+x,+z+1/2
301 +x+1/2,+y+1/2,+z
302 +z+1/2,+x+1/2,+y
303 +y+1/2,+z+1/2,+x
304 +x+1/2,+y+1/2,-z
305 -z+1/2,+x+1/2,+y
306 +y+1/2,-z+1/2,+x
307 -z+1/2,+x+1/2,-y
308 -y+1/2,-z+1/2,+x
309 +y+1/2,-z+1/2,-x
310 -x+1/2,+y+1/2,-z
311 -z+1/2,-x+1/2,+y
312 +x+1/2,-y+1/2,-z
313 +y+1/2,+x+1/2,+z
314 +z+1/2,+y+1/2,+x
315 +x+1/2,+z+1/2,+y
316 +y+1/2,+x+1/2,-z
317 -z+1/2,+y+1/2,+x
318 +x+1/2,-z+1/2,+y
319 -z+1/2,+y+1/2,-x
320 -x+1/2,-z+1/2,+y
321 +x+1/2,-z+1/2,-y
322 -y+1/2,+x+1/2,-z
323 -z+1/2,-y+1/2,+x
324 +y+1/2,-x+1/2,-z
-301 -x+1/2,-y+1/2,-z
-302 -z+1/2,-x+1/2,-y
-303 -y+1/2,-z+1/2,-x
-304 -x+1/2,-y+1/2,+z
-305 +z+1/2,-x+1/2,-y
-306 -y+1/2,+z+1/2,-x
-307 +z+1/2,-x+1/2,+y
-308 +y+1/2,+z+1/2,-x
-309 -y+1/2,+z+1/2,+x
-310 +x+1/2,-y+1/2,+z
-311 +z+1/2,+x+1/2,-y
-312 -x+1/2,+y+1/2,+z
-313 -y+1/2,-x+1/2,-z
-314 -z+1/2,-y+1/2,-x
-315 -x+1/2,-z+1/2,-y
-316 -y+1/2,-x+1/2,+z
-317 +z+1/2,-y+1/2,-x
-318 -x+1/2,+z+1/2,-y
-319 +z+1/2,-y+1/2,+x
-320 +x+1/2,+z+1/2,-y
-321 -x+1/2,+z+1/2,+y
-322 +y+1/2,-x+1/2,+z
-323 +z+1/2,+y+1/2,-x
-324 -y+1/2,+x+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Pb PB1 0.22983(24) 0.22983(24) 0.22983(24) 0.25 Uiso 0.0078(8) 32
Fe Fe 0.0 0.0 0.0 0.825(12) Uiso 0.00718(31) 4
Mo Mo 0.5 0.5 0.5 0.725(12) Uiso 0.00718(31) 4
O O 0.7495(4) 0.0 0.0 1.0 Uiso 0.01075(33) 24
Mo FeMo 0.0 0.0 0.0 0.175(12) Uiso 0.00718(31) 4
Fe MoFe 0.5 0.5 0.5 0.275(12) Uiso 0.00718(31) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
Pb 8.0
Fe 4.399
Mo 3.601
O 24.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Fe0.18 Mo0.15 O Pb0.33'
_chemical_formula_weight         109.70
_cell_formula_units_Z            24

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PB1 O 2.593970(20) . 9_556 N
PB1 O 2.593970(20) . 10_655 N
PB1 O 2.593970(20) . 11_565 N
PB1 O 2.829460(20) . 102_545 N
PB1 O 2.829460(30) . 103_554 N
PB1 O 2.829460(20) . 201_455 N
PB1 O 2.829460(30) . 203_554 N
PB1 O 2.829460(20) . 301_455 N
PB1 O 2.829460(20) . 302_545 N
Fe O 1.995200(20) . 1_455 N
Fe O 1.995200(20) . 2_545 N
Fe O 1.995200(20) . 3_554 N
Fe O 1.995200(20) . 9_556 N
Fe O 1.995200(20) . 10_655 N
Fe O 1.995200(20) . 11_565 N
Mo O 1.987180(20) . 101_555 N
Mo O 1.987180(20) . 110_655 N
Mo O 1.987180(20) . 202_555 N
Mo O 1.987180(20) . 211_565 N
Mo O 1.987180(20) . 303_555 N
Mo O 1.987180(20) . 309_556 N
O PB1 2.593970(20) . 5_655 N
O PB1 2.593970(20) . 7_655 N
O PB1 2.593970(20) . 8_655 N
O PB1 2.593970(20) . -1_655 N
O PB1 2.829460(20) . 201_554 N
O PB1 2.829460(20) . 204_555 N
O PB1 2.829460(20) . 206_554 N
O PB1 2.829460(20) . 209_555 N
O PB1 2.829460(20) . 301_545 N
O PB1 2.829460(20) . 304_545 N
O PB1 2.829460(20) . 306_555 N
O PB1 2.829460(20) . 309_555 N
O Fe 1.995200(20) . 1_655 N
O Mo 1.987180(20) . 101_544 N
O FeMo 1.995200(20) . 1_655 N
O MoFe 1.987180(20) . 101_544 N
FeMo O 1.995200(20) . 1_455 N
FeMo O 1.995200(20) . 2_545 N
FeMo O 1.995200(20) . 3_554 N
FeMo O 1.995200(20) . 9_556 N
FeMo O 1.995200(20) . 10_655 N
FeMo O 1.995200(20) . 11_565 N
MoFe O 1.987180(20) . 101_555 N
MoFe O 1.987180(20) . 110_655 N
MoFe O 1.987180(20) . 202_555 N
MoFe O 1.987180(20) . 211_565 N
MoFe O 1.987180(20) . 303_555 N
MoFe O 1.987180(20) . 309_556 N

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
PB1 PB1 PB1 60.0000(4) 109_555 . 207_555 N
PB1 PB1 PB1 60.00000(20) 109_555 . 308_555 N
PB1 PB1 O 117.00680(30) 109_555 . 9_556 N
PB1 PB1 O 176.3596 109_555 . 10_655 N
PB1 PB1 O 117.0068(5) 109_555 . 11_565 N
PB1 PB1 PB1 60.00000(20) 207_555 . 308_555 N
PB1 PB1 O 117.00680(30) 207_555 . 9_556 N
PB1 PB1 O 117.0068(5) 207_555 . 10_655 N
PB1 PB1 O 176.3596 207_555 . 11_565 N
PB1 PB1 O 176.3596 308_555 . 9_556 N
PB1 PB1 O 117.00680(20) 308_555 . 10_655 N
PB1 PB1 O 117.00680(20) 308_555 . 11_565 N
O PB1 O 65.89720(20) 9_556 . 10_655 N
O PB1 O 65.89720(20) 9_556 . 11_565 N
O PB1 O 65.8972(5) 10_655 . 11_565 N
O Fe O 90.0 1_455 . 2_545 N
O Fe O 90.0 1_455 . 3_554 N
O Fe O 90.0 1_455 . 9_556 N
O Fe O 180.0 1_455 . 10_655 N
O Fe O 90.0 1_455 . 11_565 N
O Fe O 90.0 2_545 . 3_554 N
O Fe O 90.0 2_545 . 9_556 N
O Fe O 90.0 2_545 . 10_655 N
O Fe O 180.0 2_545 . 11_565 N
O Fe O 180.0 3_554 . 9_556 N
O Fe O 90.0 3_554 . 10_655 N
O Fe O 90.0 3_554 . 11_565 N
O Fe O 90.0 9_556 . 10_655 N
O Fe O 90.0 9_556 . 11_565 N
O Fe O 90.0 10_655 . 11_565 N
O Mo O 180.0 101_555 . 110_655 N
O Mo O 90.0 101_555 . 202_555 N
O Mo O 90.0 101_555 . 211_565 N
O Mo O 90.0 101_555 . 303_555 N
O Mo O 90.0 101_555 . 309_556 N
O Mo O 90.0 110_655 . 202_555 N
O Mo O 90.0 110_655 . 211_565 N
O Mo O 90.0 110_655 . 303_555 N
O Mo O 90.0 110_655 . 309_556 N
O Mo O 180.0 202_555 . 211_565 N
O Mo O 90.0 202_555 . 303_555 N
O Mo O 90.0 202_555 . 309_556 N
O Mo O 90.0 211_565 . 303_555 N
O Mo O 90.0 211_565 . 309_556 N
O Mo O 180.0 303_555 . 309_556 N
PB1 O PB1 89.7690(8) 5_655 . 7_655 N
PB1 O PB1 89.7690(7) 5_655 . 8_655 N
PB1 O PB1 172.7195 5_655 . -1_655 N
PB1 O Fe 86.3597 5_655 . 1_655 N
PB1 O Mo 93.6403 5_655 . 101_544 N
PB1 O FeMo 86.3597 5_655 . 1_655 N
PB1 O MoFe 93.6403 5_655 . 101_544 N
PB1 O PB1 172.7194 7_655 . 8_655 N
PB1 O PB1 89.7690(7) 7_655 . -1_655 N
PB1 O Fe 86.3597 7_655 . 1_655 N
PB1 O Mo 93.6403 7_655 . 101_544 N
PB1 O FeMo 86.3597 7_655 . 1_655 N
PB1 O MoFe 93.6403 7_655 . 101_544 N
PB1 O PB1 89.7690(8) 8_655 . -1_655 N
PB1 O Fe 86.3597 8_655 . 1_655 N
PB1 O Mo 93.6403 8_655 . 101_544 N
PB1 O FeMo 86.3597 8_655 . 1_655 N
PB1 O MoFe 93.6403 8_655 . 101_544 N
PB1 O Fe 86.3597 -1_655 . 1_655 N
PB1 O Mo 93.6403 -1_655 . 101_544 N
PB1 O FeMo 86.3597 -1_655 . 1_655 N
PB1 O MoFe 93.6403 -1_655 . 101_544 N
Fe O Mo 180.0 1_655 . 101_544 N
Fe O FeMo 0.0 1_655 . 1_655 N
Fe O MoFe 180.0 1_655 . 101_544 N
Mo O FeMo 180.0 101_544 . 1_655 N
Mo O MoFe 0.0 101_544 . 101_544 N
FeMo O MoFe 180.0 1_655 . 101_544 N
O FeMo O 90.0 1_455 . 2_545 N
O FeMo O 90.0 1_455 . 3_554 N
O FeMo O 90.0 1_455 . 9_556 N
O FeMo O 180.0 1_455 . 10_655 N
O FeMo O 90.0 1_455 . 11_565 N
O FeMo O 90.0 2_545 . 3_554 N
O FeMo O 90.0 2_545 . 9_556 N
O FeMo O 90.0 2_545 . 10_655 N
O FeMo O 180.0 2_545 . 11_565 N
O FeMo O 180.0 3_554 . 9_556 N
O FeMo O 90.0 3_554 . 10_655 N
O FeMo O 90.0 3_554 . 11_565 N
O FeMo O 90.0 9_556 . 10_655 N
O FeMo O 90.0 9_556 . 11_565 N
O FeMo O 90.0 10_655 . 11_565 N
O MoFe O 180.0 101_555 . 110_655 N
O MoFe O 90.0 101_555 . 202_555 N
O MoFe O 90.0 101_555 . 211_565 N
O MoFe O 90.0 101_555 . 303_555 N
O MoFe O 90.0 101_555 . 309_556 N
O MoFe O 90.0 110_655 . 202_555 N
O MoFe O 90.0 110_655 . 211_565 N
O MoFe O 90.0 110_655 . 303_555 N
O MoFe O 90.0 110_655 . 309_556 N
O MoFe O 180.0 202_555 . 211_565 N
O MoFe O 90.0 202_555 . 303_555 N
O MoFe O 90.0 202_555 . 309_556 N
O MoFe O 90.0 211_565 . 303_555 N
O MoFe O 90.0 211_565 . 309_556 N
O MoFe O 180.0 303_555 . 309_556 N
_exptl_crystal_colour            Black
_exptl_crystal_preparation       'Magnetic properties'
