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jiaojiaoaa: ½ð±Ò+5 2012-04-28 09:27:26
data_65687-ICSD
_database_code_ICSD                65687
_audit_creation_date               1990/06/08
_chemical_name_systematic          'Cobalt Phosphate Octahydrate'
_chemical_formula_structural       'Co3 (P O4)2 (H2 O)8'
_chemical_formula_sum              'H16 Co3 O16 P2'
_publ_section_title
;
Cobalt(II) orthophosphate octahydrate
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica C (39,1983-)' 1989 45 1412 1413 ACSCEE
_publ_author_name                  'Riou, A.;Cudennec, Y.;Gerault, Y.'
_cell_length_a                     10.021(3)
_cell_length_b                     13.331(3)
_cell_length_c                     4.673(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   104.90(6)
_cell_angle_gamma                  90.
_cell_volume                       603.28
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_refine_ls_R_factor_all            .018
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1        '-x, y, -z'
  2        '-x, -y, -z'
  3        'x, -y, z'
  4        'x, y, z'
  5        '-x+.5, y+.5, -z'
  6        '-x+.5, -y+.5, -z'
  7        'x+.5, -y+.5, z'
  8        'x+.5, y+.5, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+        2
H1+        1
O2-        -2
P5+        5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Co1 Co2+ 2 a 0 0 0 1. 0 0
Co2 Co2+ 4 g 0 0.38993(2) 0 1. 0 0
P1 P5+ 4 i 0.31424(5) 0 0.3811(1) 1. 0 0
O1 O2- 4 i 0.1573(1) 0 0.3711(3) 1. 0 0
O2 O2- 4 i 0.3935(2) 0 0.7092(3) 1. 0 0
O3 O2- 8 j 0.3444(1) 0.09648(8) 0.2282(2) 1. 0 0
O4 O2- 8 j 0.4009(1) 0.38454(9) 0.1956(2) 1. 2 0
O5 O2- 8 j 0.1029(1) 0.2760(1) 0.2820(3) 1. 2 0
H1 H1+ 8 j 0.380(3) 0.411(2) 0.319(6) 1. 0 2.
H2 H1+ 8 j 0.348(4) 0.372(2) 0.123(6) 1. 0 2.
H3 H1+ 8 j 0.116(4) 0.299(2) 0.382(7) 1. 0 2.
H4 H1+ 8 j 0.058(3) 0.221(2) 0.286(7) 1. 0 2.

#End of data_65687-ICSD
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3Â¥2012-04-28 09:22:18
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linhua0402313

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jiaojiaoaa: ½ð±Ò+5 2012-04-28 09:27:21
data_10275-ICSD
_database_code_ICSD                10275
_audit_creation_date               1980/01/01
_audit_update_record               2010/02/01
_chemical_name_systematic
;
Pentamanganese Bis(hydrogenphosphate(V)) Bis(phosphate(V))
Tetrahydrate
;
_chemical_formula_structural       'Mn5 (H P O4)2 (P O4)2 (H2 O)4'
_chemical_formula_sum              'H10 Mn5 O20 P4'
_chemical_name_mineral             Hureaulite
_publ_section_title
;
Hureaulite, (Mn2+)5 (H2 O)4 (P O3 (O H))2 (P O4)2 : Its atomic
arrangement
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 1973 58 302 307 AMMIAY
_publ_author_name                  'Moore, P.B.;Araki, T.'
_cell_length_a                     17.594(10)
_cell_length_b                     9.086(5)
_cell_length_c                     9.404(5)
_cell_angle_alpha                  90.
_cell_angle_beta                   96.67(8)
_cell_angle_gamma                  90.
_cell_volume                       1493.14
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_refine_ls_R_factor_all            .058
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1        'x, -y, z+.5'
  2        '-x, -y, -z'
  3        '-x, y, -z+.5'
  4        'x, y, z'
  5        'x+.5, -y+.5, z+.5'
  6        '-x+.5, -y+.5, -z'
  7        '-x+.5, y+.5, -z+.5'
  8        'x+.5, y+.5, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+        1
Mn2+        2
O2-        -2
P5+        5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Mn1 Mn2+ 4 e 0 0.10238(8) 0.75 1. 0 0.69(1)
Mn2 Mn2+ 8 f 0.31696(3) 0.08821(6) -.31470(6) 1. 0 0.67(1)
Mn3 Mn2+ 8 f 0.17453(3) -.02833(6) -.13408(6) 1. 0 0.74(1)
P1 P5+ 8 f 0.41723(5) 0.32038(9) -.09009(9) 1. 0 0.66(1)
P2 P5+ 8 f 0.16098(5) 0.26066(9) -.37176(9) 1. 0 0.60(1)
O1 O2- 8 f 0.3455(2) 0.2278(3) -.1338(3) 1. 0 1.13(4)
O2 O2- 8 f 0.4884(2) 0.2150(3) -.0796(3) 1. 1 1.24(4)
O3 O2- 8 f 0.4231(2) 0.4331(3) -.2072(3) 1. 0 1.11(4)
O4 O2- 8 f 0.4156(1) 0.3915(3) 0.0558(3) 1. 0 1.05(4)
O5 O2- 8 f 0.1638(1) 0.2357(3) -.5331(3) 1. 0 1.00(3)
O6 O2- 8 f 0.0760(1) 0.2655(3) -.3407(3) 1. 0 0.96(3)
O7 O2- 8 f 0.2019(1) 0.4040(3) -.3257(3) 1. 0 1.01(4)
O8 O2- 8 f 0.2024(1) 0.1326(3) -.2885(3) 1. 0 0.93(4)
O9 O2- 8 f 0.4213(2) -.0081(3) -.3463(3) 1. 2 1.70(5)
O10 O2- 8 f 0.2599(1) 0.0796(3) 0.0310(3) 1. 2 1.09(4)
#Position of 40 Elements of H Are Undetermined.
#End of data_10275-ICSD
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2Â¥2012-04-28 09:21:36
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