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07607(½ð±Ò+5,VIP+0):Thanks 4-5 23:48
paopaomeng(½ð±Ò+1,VIP+0):3q 4-6 08:34
data_29272-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                29272
_audit_creation_date               1980/01/01
_chemical_name_systematic          'Zinc Oxide'
_chemical_formula_structural       'Zn O'
_chemical_formula_sum              'O1 Zn1'
_publ_section_title
;
The Wurtzite Z Parameter for Beryllium Oxide and Zinc Oxide
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (24,1968-38,1982)' 1969 25 2254 2256 ACBCAR
_publ_author_name                  'Sabine, T.M.;Hogg, S.'
_cell_length_a                     3.2427
_cell_length_b                     3.2427
_cell_length_c                     5.1948
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       47.31
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_refine_ls_R_factor_all            .047
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1        '-x, -x+y, z+.5'
  2        'x-y, -y, z+.5'
  3        'y, x, z+.5'
  4        'x-y, x, z+.5'
  5        'y, -x+y, z+.5'
  6        '-x, -y, z+.5'
  7        'x, x-y, z'
  8        '-x+y, y, z'
  9        '-y, -x, z'
10        '-x+y, -x, z'
11        '-y, x-y, z'
12        'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2-        -2
Zn2+        2
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
Zn1 Zn2+ 2 b 0.3333 0.6667 0 1. 0 0.31
O1 O2- 2 b 0.3333 0.6667 0.3826(7) 1. 0 0.55

#End of data_29272-ICSD
xi2004-emuch@163.com
3Â¥2009-04-05 23:19:18
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xi2004

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

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07607(½ð±Ò+5,VIP+0):Thanks 4-5 23:47
data_84576-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                84576
_audit_creation_date               1999/01/19
_audit_update_record               2006/04/01
_chemical_name_systematic          'Tin(IV) Oxide'
_chemical_formula_structural       'Sn O2'
_chemical_formula_sum              'O2 Sn1'
_publ_section_title
;
Structural studies of rutile-type metal dioxides
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (39,1983-)' 1997 53 373 380 ASBSDK
2 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
_publ_author_name
;
Bolzan, A.A.;Fong, C.;Kennedy, B.J.;Howard, C.J.
;
_cell_length_a                     4.73735(9)
_cell_length_b                     4.73735(9)
_cell_length_c                     3.18640(7)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       71.51
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
_refine_ls_R_factor_all            .013
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1        '-y+.5, x+.5, -z+.5'
  2        'y+.5, -x+.5, -z+.5'
  3        'y, x, -z'
  4        '-y, -x, -z'
  5        'y+.5, -x+.5, z+.5'
  6        '-y+.5, x+.5, z+.5'
  7        '-y, -x, z'
  8        'y, x, z'
  9        'x+.5, -y+.5, -z+.5'
10        '-x+.5, y+.5, -z+.5'
11        'x, y, -z'
12        '-x, -y, -z'
13        '-x+.5, y+.5, z+.5'
14        'x+.5, -y+.5, z+.5'
15        '-x, -y, z'
16        'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2-        -2
Sn4+        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
Sn1 Sn4+ 2 a 0 0 0 1. 0
O1 O2- 4 f 0.30562(9) 0.30562(9) 0 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
Sn1 Sn4+ 0.0044(3) 0.0044(3) 0.0031(4) -.0004(2) 0 0
O1 O2- 0.0066(2) 0.0066(2) 0.0055(4) -.0016(2) 0 0
#End of data_84576-ICSD
xi2004-emuch@163.com
2Â¥2009-04-05 23:18:54
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xi2004

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