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★ ★
mimeng(金币+3): 2010-06-24 22:26:13
wsht212(金币+2):谢谢交流，希望常来！ 2010-06-24 22:40:00
#### CIF created by Crystallographica 2 ####
data_DisodiumHexatitanate
_audit_creation_method 'Crystallographica 2'
_cell_angle_alpha 90
_cell_angle_beta 99.01
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 15.095
_cell_length_b 3.745
_cell_length_c 9.174
_cell_volume 512.214
_cgraph_comments 'Rietveld refinement of sol-gel Na2 Ti6 O13 and its
photocatalytic performance on the degradation of methylene
blue
'
_cgraph_title 'Disodium Hexatitanate'
_chemical_formula_sum 'Na2 (Ti6 O13)'
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_space_group_name_Hall '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y+1/2, z'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z'
'-x, y, -z'
'-x+1/2, y+1/2, -z'
'x, -y, z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Na1 Na1+ 0.46102 0 0.26595 0 Uiso 1
Ti1 Ti4+ 0.11311 0 0.0974 0 Uiso 1
Ti2 Ti4+ 0.16716 0 0.4374 0 Uiso 1
Ti3 Ti4+ 0.22689 0 0.77019 0 Uiso 1
O1 O2- 0 0 0 0 Uiso 1
O2 O2- 0.23769 0 0.24064 0 Uiso 1
O3 O2- 0.0702 0 0.29497 0 Uiso 1
O4 O2- 0.30113 0 0.57074 0 Uiso 1
O5 O2- 0.12873 0 0.61793 0 Uiso 1
O6 O2- 0.35786 0 0.88499 0 Uiso 1
O7 O2- 0.16904 0 0.91716 0 Uiso 1
_eof
#### End of Crystallographic Information File #### |
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