Supplementary Material (ESI) for Journal of Materials Chemistry
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      1145

_publ_requested_journal       'Journal of Materials Chemistry'

loop_
_publ_author_name
'Radosavljevic Evans, Ivana'
'Evans, John Simon Owen'
'Howard, Judith A. K.'

_publ_contact_author_name     	'Dr Ivana Radosavljevic Evans'  
_publ_contact_author_address 
;
Department of Chemistry
University of Durham
Science Site
South Road
Durham
Durham
DH1 3LE
UNITED KINGDOM
;

_publ_contact_author_email       'IVANA.RADOSAVLJEVIC@DURHAM.AC.UK'

_publ_section_title		
;
Variable Temperature Structural Study of Bismuth Lead Vanadate,
BiPb2VO6
;


data_comb_final_2_cif 

_database_code_CSD	181969


_chemical_name_mineral 'Bismuth Lead Vanadate'
_symmetry_space_group_name_H-M 'Pmcn' 
_cell_length_a  6.03828(1)
_cell_length_b  9.44267(2)
_cell_length_c  12.07438(3)
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
Bi1    Bi  0.75000   0.0051(6)     0.8974(2)	 1  10.5(1)
Pb1    Pb  0.75000   -0.7100(6)    0.0965(4)	 1  11.1(2)
Pb2    Pb  0.25000   -0.7116(6)    0.8981(4)	 1  10.7(2)
V1     V   0.25000   0.029(1)      0.6894(6)	 1  10.1(5)                
O11    O   0.48242   0.13250	   0.70571	 1  41(1)                
O12    O   0.25000   -0.10305	   0.78707	 1  44(2)                
O13    O   0.25000   -0.04416	   0.56912	 1  26(1)                
O1     O   0.024(2)  -0.8419(7)    0.989(1) 	 1  9.6(2)

data_comb_0003_cif 

_database_code_CSD	181970


_chemical_name_mineral 'Bismuth Lead Vanadate'
_symmetry_space_group_name_H-M 'Pn' 
_cell_angle_beta  94.25503(4)
_cell_length_a  7.71529(1)
_cell_length_b  5.84864(1)
_cell_length_c  29.08203(3)
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
Bi1	Bi 0.0742(1)	0.4977(2)	0.20105(4)	 1  2.123(3)               
Bi2     Bi 0.8150(2)    -0.0137(2)      0.15840(4)       1  2.123(3)
Bi3	Bi 0.61975(8)	0.0061(2)	0.89675(2)	 1  2.123(3)               
Bi4     Bi 0.3997(2)    0.4941(2)       0.44781(5)       1  2.123(3)
Pb1	Pb 0.5961(2)	0.0364(2)	0.37680(4)	 1  2.123(3)
Pb2	Pb 0.8232(2)	0.4773(2)	0.82438(4)	 1  2.123(3)
Pb3	Pb 0.8850(2)	0.0248(2)	0.28219(4)	 1  2.123(3)
Pb4	Pb 0.1263(2)	0.4834(2)	0.73013(4)	 1  2.123(3)
Pb5	Pb 0.2064(1)	-0.0207(2)	0.52337(4)	 1  2.123(3)
Pb6	Pb 1.0327(1)	0.4984(2)	0.08038(4)	 1  2.123(3)
Pb7	Pb 0.9354(2)	0.4904(2)	0.47617(4)	 1  2.123(3)
Pb8	Pb 0.2726(2)	-0.0389(2)	0.13165(4)	 1  2.123(3)
V1	V  0.3653(2)	1.0300(2)	0.24546(4)	 1  3.570(6)
V2	V  0.1831(1)	0.0032(1)	0.00684(4)	 1  3.570(6)
V3	V  0.0294(1)	-0.4547(1)	0.60142(3)	 1  3.570(6)
V4	V  0.3462(1)	0.4740(2)	0.86117(4)	 1  3.570(6)
O11	O  0.41524	1.24729	        0.20884	         1  3.570(6)
O12	O  0.18680	1.10584	        0.27403	         1  3.570(6)
O13	O  0.32040	0.78479	        0.21411	         1  3.570(6)
O14	O  0.53891	0.98201	        0.28486	         1  3.570(6)
O21	O  0.11393	-0.13962	0.05386	         1  3.570(6)
O22	O  0.09259	-0.12110	-0.04292	 1  3.570(6)
O23	O  0.11995	0.28501	        0.00876	         1  3.570(6)
O24	O  0.40573	-0.01169	0.00766	         1  3.570(6)
O31	O  0.14524	-0.54611	0.65083	         1  3.570(6)
O32	O  -0.18356	-0.54040	0.60241	         1  3.570(6)
O33	O  0.03831	-0.16129	0.59834	         1  3.570(6)
O34	O  0.11761	-0.57106	0.55411	         1  3.570(6)
O41	O  0.32675	0.24362	        0.89719	         1  3.570(6)
O42	O  0.39707	0.71419	        0.89352	         1  3.570(6)
O43	O  0.50816	0.42163	        0.82498	         1  3.570(6)
O44	O  0.15271	0.51674	        0.82898	         1  3.570(6)
O1      O  0.3751(3)    0.2245(3)	0.72642(8)	 1  1.90(3)
O2	O  0.3377(3)	0.7216(3)	0.72151(7)	 1  1.90(3)
O3	O  0.3398(3)	0.2821(3)	0.38365(8)	 1  1.90(3)
O4	O  0.1890(2)	0.2215(3)	0.46499(7)	 1  1.90(3)
O5	O  0.0459(2)	0.7270(3)	0.14450(8)	 1  1.90(3)
O6	O  0.3753(3)	0.7525(3)	0.38814(7)	 1  1.90(3)
O7	O  0.0635(2)	0.2319(3)	0.14362(7)	 1  1.90(3)
O8	O  0.1950(2)	0.7241(3)	0.46655(6)	 1  1.90(3)