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nash603:лл»ØÌù½»Á÷£¡ 2010-09-19 08:13:05
zhanshi011(½ð±Ò+1):лл 2010-09-25 10:17:53
zhanshi011(½ð±Ò+2): 2010-11-06 15:04:34
data_170703-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                170703
_audit_creation_date               2006/04/01
_chemical_name_systematic          'Tricadmium Trisilicate'
_chemical_formula_structural       'Cd3 (Si3 O9)'
_chemical_formula_sum              'Cd3 O9 Si3'
_publ_section_title                'Parawollastonite-type Cd3 [Si3 O9]'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica E , Structure Reports Online'
2005 61 i102 i104 ACSEBH
_publ_author_name                  'Weil, M.'
_cell_length_a                     6.9463(8)
_cell_length_b                     7.2563(9)
_cell_length_c                     15.0697(18)
_cell_angle_alpha                  90.00
_cell_angle_beta                   94.791(2)
_cell_angle_gamma                  90.00
_cell_volume                       756.92
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_refine_ls_R_factor_all            .0281
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1        'x, -y+.5, z+.5'
  2        '-x, -y, -z'
  3        '-x, y+.5, -z+.5'
  4        'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+        2
O2-        -2
Si4+        4
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
Cd1 Cd2+ 4 e 0.01235(2) 0.37607(2) 0.248498(10) 1 0
Cd2 Cd2+ 4 e 0.24957(3) 0.62788(2) 0.098674(12) 1 0
Cd3 Cd2+ 4 e 0.25370(2) 0.11992(2) 0.101523(12) 1 0
Si1 Si4+ 4 e 0.23852(9) 0.16124(8) 0.41008(4) 1 0
Si2 Si4+ 4 e 0.23940(9) 0.59016(8) 0.41056(4) 1 0
Si3 Si4+ 4 e 0.54611(9) 0.37667(7) 0.19864(4) 1 0
O1 O2- 4 e 0.0431(3) 0.1232(2) 0.34626(15) 1 0
O2 O2- 4 e 0.0428(3) 0.6305(2) 0.34907(15) 1 0
O3 O2- 4 e 0.2259(3) 0.3799(2) 0.01320(14) 1 0
O4 O2- 4 e 0.2314(3) 0.6289(2) 0.51484(14) 1 0
O5 O2- 4 e 0.2977(3) 0.37608(19) 0.40041(12) 1 0
O6 O2- 4 e 0.3173(3) 0.3745(2) 0.20452(14) 1 0
O7 O2- 4 e 0.4167(2) 0.0551(2) 0.36594(11) 1 0
O8 O2- 4 e 0.5842(2) 0.1982(2) 0.13334(11) 1 0
O9 O2- 4 e 0.6954(3) 0.3759(2) 0.28588(13) 1 0

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 Cd2+ 0.00874(11) 0.00846(11) 0.00886(12) -0.00002(4) 0.00115(8)
0.00004(4)
Cd2 Cd2+ 0.01053(11) 0.00889(10) 0.01051(11) 0.00156(5) 0.00171(7)
0.00156(5)
Cd3 Cd2+ 0.00982(11) 0.00962(10) 0.01035(11) -0.00154(5) 0.00142(7)
-0.00174(5)
Si1 Si4+ 0.0080(3) 0.0077(2) 0.0070(3) 0.00052(19) -0.0003(2) -0.0002(2)
Si2 Si4+ 0.0082(3) 0.0073(2) 0.0064(3) -0.00049(19) -0.0005(2) -0.00004(19)
Si3 Si4+ 0.0064(3) 0.0077(2) 0.0075(3) -0.00001(18) 0.0000(2) -0.00018(19)
O1 O2- 0.0089(9) 0.0137(9) 0.0084(9) -0.0008(6) 0.0005(7) -0.0009(6)
O2 O2- 0.0090(9) 0.0141(9) 0.0093(9) -0.0012(6) 0.0000(7) 0.0020(6)
O3 O2- 0.0202(10) 0.0125(8) 0.0067(9) 0.0006(6) 0.0010(7) -0.0011(6)
O4 O2- 0.0235(11) 0.0107(8) 0.0053(8) -0.0003(6) 0.0012(7) -0.0007(6)
O5 O2- 0.0182(8) 0.0067(7) 0.0165(8) 0.0005(5) 0.0044(6) 0.0000(5)
O6 O2- 0.0058(8) 0.0162(8) 0.0099(8) -0.0009(6) 0.0004(6) -0.0008(6)
O7 O2- 0.0110(7) 0.0100(6) 0.0150(8) 0.0020(5) -0.0008(6) -0.0044(6)
O8 O2- 0.0105(8) 0.0104(7) 0.0149(8) 0.0017(5) 0.0001(6) -0.0047(6)
O9 O2- 0.0077(8) 0.0147(8) 0.0074(8) 0.0012(6) -0.0018(6) 0.0000(6)
#End of data_170703-ICSD
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