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[½»Á÷] 10½ð±ÒÇóÖúCaLaGa3S7ºÍCalaGa3O7µÄCIFÎļþ

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[ Last edited by zlwjxs5361 on 2009-6-3 at 10:32 ]
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zlwjxs5361(½ð±Ò+5,VIP+0): 6-3 17:35
data_62247-ICSD
_database_code_ICSD                62247
_audit_creation_date               1988-07-15
_chemical_name_systematic
'Dicalcium dilanthanum hexagallium sulfide'
_chemical_formula_structural      
'Ca2 La2 Ga6 S14'
_chemical_formula_sum              
'Ca2 Ga6 La2 S14'
_publ_section_title               
'Ca2 Ga6 La2 S14'
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-)' 1987 43 1859 1861 ACSCEE
loop_
_publ_author_name
Mazurier, A.;Jaulmes, S.;Guittard, M.
_cell_length_a                     9.542(3)
_cell_length_b                     9.542(3)
_cell_length_c                     6.192(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       563.7801
_cell_formula_units_Z              1.000
_symmetry_space_group_name_H-M     'P -4 21 m'
_symmetry_Int_Tables_number        113
_refine_ls_R_factor_all            0.065
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   '-y+1/2, -x+1/2, z'
   2   'y, -x, -z'
   3   'y+1/2, x+1/2, z'
   4   '-y, x, -z'
   5   'x+1/2, -y+1/2, -z'
   6   '-x, -y, z'
   7   '-x+1/2, y+1/2, -z'
   8   'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+     2.
La3+     3.
Ga3+     3.
S2-     -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_B_iso_or_equiv
_atom_site_occupancy
Ca1 Ca2+ 4 e 0.6522(1) 0.1522(1) 0.5047(3) 0. 0.5
La1 La3+ 4 e 0.6522(1) 0.1522(1) 0.5047(3) 0. 0.5
Ga1 Ga3+ 2 a 0 0 0 0. 1.
Ga2 Ga3+ 4 e 0.1474(2) 0.6474(2) 0.9563(3) 0. 1.
S1 S2- 8 f 0.1600(4) 0.0808(5) 0.2373(5) 0. 1.
S2 S2- 4 e 0.8583(4) 0.3583(4) 0.3106(6) 0. 1.
S3 S2- 2 c 0.5 0 0.2081(12) 0. 1.
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
Ca1 Ca2+ 0.0044(1) 0.004433 0.0133(3) -.0005(1) 0.0007(2) 0.00071
La1 La3+ 0.0044(1) 0.004433 0.0133(3) -.0005(1) 0.0007(2) 0.00071
Ga1 Ga3+ 0.0033(1) 0.00339 0.0086(5) 0 0 0
Ga2 Ga3+ 0.0038(1) 0.003806 0.0097(4) 0.0008(1) 0.0006(2) 0.000611
S1 S2- 0.0040(3) 0.0108(5) 0.0129(7) -.0029(3) 0.0016(5) -.0029(5)
S2 S2- 0.0044(2) 0.004448 0.0103(9) 0.0000(4) -.0010(9) 0
S3 S2- 0.0142(9) 0.01424 0.007(1) 0.009(1) 0 0
#End of data_62247-ICSD
2Â¥2009-06-03 15:00:10
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w6y8d0

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

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zlwjxs5361(½ð±Ò+5,VIP+0): 6-3 17:35
data_109444-ICSD
_database_code_ICSD                109444
_audit_creation_date               2007-08-01
_chemical_name_systematic
'Lanthanum calcium trigallium oxide'
_chemical_formula_structural      
'La Ca Ga3 O7'
_chemical_formula_sum              
'Ca1 Ga3 La1 O7'
_publ_section_title               
'Ca1 Ga3 La1 O7'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Powder Diffraction' 1999 14 195 202 PODIE2
loop_
_publ_author_name
Skakle, J.M.S.;Herd, R.
_cell_length_a                     7.9416(3)
_cell_length_b                     7.9416(3)
_cell_length_c                     5.2746(3)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       332.661
_cell_formula_units_Z              2.000
_symmetry_space_group_name_H-M     'P -4 21 m'
_symmetry_Int_Tables_number        113
_refine_ls_R_factor_all            0.0442
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   '-y+1/2, -x+1/2, z'
   2   'y, -x, -z'
   3   'y+1/2, x+1/2, z'
   4   '-y, x, -z'
   5   'x+1/2, -y+1/2, -z'
   6   '-x, -y, z'
   7   '-x+1/2, y+1/2, -z'
   8   'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+     2.
La3+     3.
Ga3+     3.
O2-     -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_B_iso_or_equiv
_atom_site_occupancy
Ca1 Ca2+ 4 e 0.3383(3) 0.1617 0.5094(6) 0.0718(21) .5
La1 La3+ 4 e 0.3383(3) 0.1617 0.5094(6) 0.0718(21) .5
Ga1 Ga3+ 2 a 0. 0. 0. 0.027(2) 1.
Ga2 Ga3+ 4 e 0.1444(2) 0.3556 0.9558(5) 0.0245(9) 1.
O1 O2- 2 c 0.5 0. 0.179(4) 0.047(8) 1.
O2 O2- 4 e 0.1394(17) 0.3606 0.301(2) 0.080(8) 1.
O3 O2- 8 f 0.0904(17) 0.1640(16) 0.7873(21) 0.092(5) 1.
#End of data_109444-ICSD
3Â¥2009-06-03 15:01:04
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