data_92631-ICSD
#©2006 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                92631
_audit_creation_date               2003/04/01
_chemical_name_systematic          'Aluminium Oxide - Alpha'
_chemical_formula_structural       'Al2 O3'
_chemical_formula_sum              'Al2 O3'
_chemical_name_mineral             Corundum
_publ_section_title
;
Recovering experimental and theoretical electron densities in 
corundum using the multipolar model : IUCr multipole refinement 
project
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica A (39,1983-)' 2001 57 290 303 ACACEQ
2 'Acta Crystallographica B (39,1983-)' 1998 54 193 195 ASBSDK
loop_
_publ_author_name
'Pillet, S.'
'Souhassou, M.'
'Lecomte, C.'
'Schwarz, K.'
'Blaha, P.'
'Rerat, M.'
'Lichanot, A.'
'Roversi, P.'
_cell_length_a                     4.7602(4)
_cell_length_b                     4.7602(4)
_cell_length_c                     12.993(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       254.97
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'R -3 c H'
_symmetry_Int_Tables_number        167
_refine_ls_R_factor_all            0.014
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x-y, -y, -z+1/2'
  2	'-x, -x+y, -z+1/2'
  3	'y, x, -z+1/2'
  4	'x-y, x, -z'
  5	'y, -x+y, -z'
  6	'-x, -y, -z'
  7	'-x+y, y, z+1/2'
  8	'x, x-y, z+1/2'
  9	'-y, -x, z+1/2'
 10	'-x+y, -x, z'
 11	'-y, x-y, z'
 12	'x, y, z'
 13	'x-y+2/3, -y+1/3, -z+5/6'
 14	'x-y+1/3, -y+2/3, -z+1/6'
 15	'-x+2/3, -x+y+1/3, -z+5/6'
 16	'-x+1/3, -x+y+2/3, -z+1/6'
 17	'y+2/3, x+1/3, -z+5/6'
 18	'y+1/3, x+2/3, -z+1/6'
 19	'x-y+2/3, x+1/3, -z+1/3'
 20	'x-y+1/3, x+2/3, -z+2/3'
 21	'y+2/3, -x+y+1/3, -z+1/3'
 22	'y+1/3, -x+y+2/3, -z+2/3'
 23	'-x+2/3, -y+1/3, -z+1/3'
 24	'-x+1/3, -y+2/3, -z+2/3'
 25	'-x+y+2/3, y+1/3, z+5/6'
 26	'-x+y+1/3, y+2/3, z+1/6'
 27	'x+2/3, x-y+1/3, z+5/6'
 28	'x+1/3, x-y+2/3, z+1/6'
 29	'-y+2/3, -x+1/3, z+5/6'
 30	'-y+1/3, -x+2/3, z+1/6'
 31	'-x+y+2/3, -x+1/3, z+1/3'
 32	'-x+y+1/3, -x+2/3, z+2/3'
 33	'-y+2/3, x-y+1/3, z+1/3'
 34	'-y+1/3, x-y+2/3, z+2/3'
 35	'x+2/3, y+1/3, z+1/3'
 36	'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+  	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_occupancy
_atom_site_attached_hydrogens
Al1 Al3+ 12 c 0. 0. 0.352100(9) 1. 0 
O1 O2- 18 e 0.30626(2) 0. 0.250 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
Al1 Al3+ 0.00117(3) 0.00117(3) 0.00146(4) 0.00058(2) 0. 0.
O1 O2- 0.00168(1) 0.00168(1) 0.00208(3) 0.00084(1) 0.000217(1) 0.000434(2)
#End of data_92631-ICSD


data_93096-ICSD
#©2006 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                93096
_audit_creation_date               2003/04/01
_chemical_name_systematic          'Dialuminium Trioxide - Alpha'
_chemical_formula_structural       'Al2 O3'
_chemical_formula_sum              'Al2 O3'
_chemical_name_mineral             Corundum
_publ_section_title
;
Rietveld refinements on laboratory energy dispersive X-ray 
diffraction (EDXD) data
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Applied Crystallography' 2001 34 757 762 JACGAR
loop_
_publ_author_name
'Ballirano, P.'
'Caminiti, R.'
_cell_length_a                     4.7599(5)
_cell_length_b                     4.7599(5)
_cell_length_c                     12.994(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       254.96
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'R -3 c H'
_symmetry_Int_Tables_number        167
_refine_ls_R_factor_all            0.02
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x-y, -y, -z+1/2'
  2	'-x, -x+y, -z+1/2'
  3	'y, x, -z+1/2'
  4	'x-y, x, -z'
  5	'y, -x+y, -z'
  6	'-x, -y, -z'
  7	'-x+y, y, z+1/2'
  8	'x, x-y, z+1/2'
  9	'-y, -x, z+1/2'
 10	'-x+y, -x, z'
 11	'-y, x-y, z'
 12	'x, y, z'
 13	'x-y+2/3, -y+1/3, -z+5/6'
 14	'x-y+1/3, -y+2/3, -z+1/6'
 15	'-x+2/3, -x+y+1/3, -z+5/6'
 16	'-x+1/3, -x+y+2/3, -z+1/6'
 17	'y+2/3, x+1/3, -z+5/6'
 18	'y+1/3, x+2/3, -z+1/6'
 19	'x-y+2/3, x+1/3, -z+1/3'
 20	'x-y+1/3, x+2/3, -z+2/3'
 21	'y+2/3, -x+y+1/3, -z+1/3'
 22	'y+1/3, -x+y+2/3, -z+2/3'
 23	'-x+2/3, -y+1/3, -z+1/3'
 24	'-x+1/3, -y+2/3, -z+2/3'
 25	'-x+y+2/3, y+1/3, z+5/6'
 26	'-x+y+1/3, y+2/3, z+1/6'
 27	'x+2/3, x-y+1/3, z+5/6'
 28	'x+1/3, x-y+2/3, z+1/6'
 29	'-y+2/3, -x+1/3, z+5/6'
 30	'-y+1/3, -x+2/3, z+1/6'
 31	'-x+y+2/3, -x+1/3, z+1/3'
 32	'-x+y+1/3, -x+2/3, z+2/3'
 33	'-y+2/3, x-y+1/3, z+1/3'
 34	'-y+1/3, x-y+2/3, z+2/3'
 35	'x+2/3, y+1/3, z+1/3'
 36	'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+  	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_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Al1 Al3+ 12 c 0. 0. 0.35241(8) 1. 0 0.50(2) 
O1 O2- 18 e 0.3063(4) 0. 0.250 1. 0 0.40(3) 

#End of data_93096-ICSD


data_94485-ICSD
#©2006 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                94485
_audit_creation_date               2003/10/01
_chemical_name_systematic          'Aluminium Oxide - Kappa'
_chemical_formula_structural       'Al2 O3'
_chemical_formula_sum              'Al2 O3'
_chemical_name_mineral             'Alumina kappa'
_publ_section_title
;
A new Rietveld refinement of kappa-(Al2 O3)
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Kristallographie (149,1979-)' 2001 216 409 412 ZEKRDZ
loop_
_publ_author_name
'Smrcok, L.'
'Langer, V.'
'Halvarsson, M.'
'Ruppi, S.'
_cell_length_a                     4.8340(1)
_cell_length_b                     8.3096(2)
_cell_length_c                     8.9353(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       358.92
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_Int_Tables_number        33
_refine_ls_R_factor_all            0.13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x+1/2, -y+1/2, z'
  2	'-x+1/2, y+1/2, z+1/2'
  3	'-x, -y, z+1/2'
  4	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+  	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_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Al1 Al3+ 4 a 0.1778(17) 0.8383(5) 0.6466(5) 1. 0 3.9(2) 
Al2 Al3+ 4 a 0.3307(10) 0.0245(7) 0.3775(6) 1. 0 2.7(1) 
Al3 Al3+ 4 a 0.3138(10) 0.3502(6) 0.5713(6) 1. 0 1.3(1) 
Al4 Al3+ 4 a 0.3156(10) 0.6576(6) 0.3734(7) 1. 0 4.2(2) 
O1 O2- 4 a 0.4796(14) 0.8529(9) 0.4977(8) 1. 0 2.9(4) 
O2 O2- 4 a 0.5085(15) 0.5089(9) 0.5050(8) 1. 0 3.4(6) 
O3 O2- 4 a 0.1627(16) 0.1632(11) 0.2429(8) 1. 0 0.6(3) 
O4 O2- 4 a 0.1544(19) 0.4953(12) 0.2656(11) 1. 0 5.8(5) 
O5 O2- 4 a -0.0202(15) 0.3231(10) 0.5166(11) 1. 0 0.7(3) 
O6 O2- 4 a 0.1638(17) 0.8410(10) 0.2708(6) 1. 0 2.3(3) 

#End of data_94485-ICSD


data_99783-ICSD
#©2006 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                99783
_audit_creation_date               2005/04/01
_chemical_name_systematic          'Aluminium Oxide - Alpha'
_chemical_formula_structural       'Al2 O3'
_chemical_formula_sum              'Al2 O3'
_publ_section_title
;
High-temperature synchrotron X-ray diffraction study of phases in a 
gamma Ti Al alloy
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Materials Science and Engineering' 2004 371 103 112 MSAPE3
loop_
_publ_author_name
'Novoselova, T.'
'Malinov, S.'
'Sha, W.'
'Zhecheva, A.'
_cell_length_a                     4.7949
_cell_length_b                     4.7949
_cell_length_c                     13.0995
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       260.82
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'R -3 c H'
_symmetry_Int_Tables_number        167
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x-y, -y, -z+1/2'
  2	'-x, -x+y, -z+1/2'
  3	'y, x, -z+1/2'
  4	'x-y, x, -z'
  5	'y, -x+y, -z'
  6	'-x, -y, -z'
  7	'-x+y, y, z+1/2'
  8	'x, x-y, z+1/2'
  9	'-y, -x, z+1/2'
 10	'-x+y, -x, z'
 11	'-y, x-y, z'
 12	'x, y, z'
 13	'x-y+2/3, -y+1/3, -z+5/6'
 14	'x-y+1/3, -y+2/3, -z+1/6'
 15	'-x+2/3, -x+y+1/3, -z+5/6'
 16	'-x+1/3, -x+y+2/3, -z+1/6'
 17	'y+2/3, x+1/3, -z+5/6'
 18	'y+1/3, x+2/3, -z+1/6'
 19	'x-y+2/3, x+1/3, -z+1/3'
 20	'x-y+1/3, x+2/3, -z+2/3'
 21	'y+2/3, -x+y+1/3, -z+1/3'
 22	'y+1/3, -x+y+2/3, -z+2/3'
 23	'-x+2/3, -y+1/3, -z+1/3'
 24	'-x+1/3, -y+2/3, -z+2/3'
 25	'-x+y+2/3, y+1/3, z+5/6'
 26	'-x+y+1/3, y+2/3, z+1/6'
 27	'x+2/3, x-y+1/3, z+5/6'
 28	'x+1/3, x-y+2/3, z+1/6'
 29	'-y+2/3, -x+1/3, z+5/6'
 30	'-y+1/3, -x+2/3, z+1/6'
 31	'-x+y+2/3, -x+1/3, z+1/3'
 32	'-x+y+1/3, -x+2/3, z+2/3'
 33	'-y+2/3, x-y+1/3, z+1/3'
 34	'-y+1/3, x-y+2/3, z+2/3'
 35	'x+2/3, y+1/3, z+1/3'
 36	'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al0+  	0
O0+   	0
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
Al1 Al0+ 12 c 0. 0. 0.35274 1. 0 
O1 O0+ 18 e 0.8333 0. 0.25 1. 0 

#End of data_99783-ICSD


data_151590-ICSD
#©2006 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                151590
_audit_creation_date               2006/10/01
_chemical_name_systematic          'Aluminium Oxide - Hp'
_chemical_formula_structural       'Al2 O3'
_chemical_formula_sum              'Al2 O3'
_publ_section_title
;
Crystal structure of a high-pressure/high-temperature phase of 
alumina by in situ X-ray diffraction
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Nature Materials' 2004 3 389 393 NMAACR
loop_
_publ_author_name
'Lin Jung-Fu'
'Degtyareva, O.'
'Prewitt, C.T.'
'Dera, P.'
'Sata, N.'
'Gregoryanz, E.'
'Mao Ho-Kwang'
'Hemley, R.J.'
_cell_length_a                     6.393(1)
_cell_length_b                     4.362(1)
_cell_length_c                     4.543(1)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       126.69
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_Int_Tables_number        60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x, -y, z+1/2'
  2	'-x+1/2, y+1/2, z'
  3	'x+1/2, y+1/2, -z+1/2'
  4	'-x, -y, -z'
  5	'-x, y, -z+1/2'
  6	'x+1/2, -y+1/2, -z'
  7	'-x+1/2, -y+1/2, z+1/2'
  8	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+  	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_occupancy
_atom_site_attached_hydrogens
Al1 Al3+ 8 d 0.114 0.758 0.028 1. 0 
O1 O2- 8 d 0.849 0.619 0.120 1. 0 
O2 O2- 4 c 0. 0.046 0.250 1. 0 

#End of data_151590-ICSD


