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Gamma Alumina Paglia, G. et al. Tetragonal structure model for boehmite-derived gamma-alumina. Physical Review B 68

The .CIF file is listed below (copy and paste into text file with .CIF extension).

data_GAMMA_I41OVERAMD_PAG_publ

 

# 8. Phase information from GSAS

_pd_phase_name
"gamma alumina (I 4/a m d) Paglia et al (2003)"
_cell_length_a 5.652(8)
_cell_length_b 5.652
_cell_length_c 7.871(8)
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 251.4(6)
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M "I 41/a m d"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+1/4,+x+3/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+1/4,-x+1/4,+z+3/4
5 -x,+y,+z
6 -y+1/4,-x+3/4,+z+1/4
7 +x+1/2,-y,+z+1/2
8 +y+1/4,+x+1/4,+z+3/4
-1 -x,-y,-z
-2 +y+3/4,-x+1/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+3/4,+x+3/4,-z+1/4
-5 +x,-y,-z
-6 +y+3/4,+x+1/4,-z+3/4
-7 -x+1/2,+y,-z+1/2
-8 -y+3/4,-x+3/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+3/4,+x+1/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+3/4,-x+3/4,+z+1/4
105 -x+1/2,+y+1/2,+z+1/2
106 -y+3/4,-x+1/4,+z+3/4
107 +x,-y+1/2,+z
108 +y+3/4,+x+3/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/4,-x+3/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+1/4,+x+1/4,-z+3/4
-105 +x+1/2,-y+1/2,-z+1/2
-106 +y+1/4,+x+3/4,-z+1/4
-107 -x,+y+1/2,-z
-108 -y+1/4,-x+1/4,-z+3/4

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
O-
O1 0.0 0.0076 0.2516 1.0 Uiso 0.025 16
Al
Al1 0.0 0.75 0.125 0.78 Uiso 0.025 4
Al
Al2 0.0 0.0 0.0 0.36 Uiso 0.025 8
Al
Al3 0.0 0.0 0.5 0.58 Uiso 0.025 8

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum "Al0.66 O"
_chemical_formula_weight 33.94
_cell_formula_units_Z 16

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