Rutile
Swope R J, Smyth J R, Larson A C
American Mineralogist 80 (1995) 448-453
H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction
study of H in rutile
Sample: neutron; natural, T = 24 K
_database_code_amcsd 0001735
4.587 4.587 2.954 90 90 90 P4_2/mnm
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ti 0 0 0 .96 .0006 .0006 .0005 -.0009 0 0
Nb 0 0 0 .011 .0006 .0006 .0005 -.0009 0 0
Cr 0 0 0 .012 .0006 .0006 .0005 -.0009 0 0
Al 0 0 0 .011 .0006 .0006 .0005 -.0009 0 0
Fe 0 0 0 .008 .0006 .0006 .0005 -.0009 0 0
O .3045 .3045 0 .0028 .0028 .0030 -.0015 0 0
H .42 .50 0 .027 .450
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Rutile
Swope R J, Smyth J R, Larson A C
American Mineralogist 80 (1995) 448-453
H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction
study of H in rutile
Sample: X-ray; natural, T = 300 K
_database_code_amcsd 0001736
4.5940 4.5940 2.9586 90 90 90 P4_2/mnm
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ti 0 0 0 .91 .0072 .0072 .0045 -.00008 0 0
Al 0 0 0 .08 .0072 .0072 .0045 -.00008 0 0
Nb 0 0 0 .01 .0072 .0072 .0045 -.00008 0 0
Cr 0 0 0 .01 .0072 .0072 .0045 -.00008 0 0
O .30495 .30495 0 .0057 .0057 .0044 -.00211 0 0
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Rutile
Swope R J, Smyth J R, Larson A C
American Mineralogist 80 (1995) 448-453
H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction
study of H in rutile
Sample: X-ray; synthetic, T = 300 K
_database_code_amcsd 0001737
4.5922 4.5922 2.9574 90 90 90 P4_2/mnm
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ti 0 0 0 .992 .00682 .00682 .00500 -.00012 0 0
O .30496 .30496 0 .0054 .0054 .0047 -.00163 0 0
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Rutile
Meagher E P, Lager G A
The Canadian Mineralogist 17 (1979) 77-85
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement
of the crystal structure of rutile and brookite at high temperature
Sample at 25 degrees C
_database_code_amcsd 0005164
4.593 4.593 2.959 90 90 90 P4_2/mnm
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ti 0 0 0 .42 .0065 .0065 .0046 -.0001 0 0
O .3051 .3051 0 .6 .0077 .0077 .0098 -.0014 0 0
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Rutile
Meagher E P, Lager G A
The Canadian Mineralogist 17 (1979) 77-85
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement
of the crystal structure of rutile and brookite at high temperature
Sample at 300 degrees C
_database_code_amcsd 0005165
4.603 4.603 2.966 90 90 90 P4_2/mnm
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ti 0 0 0 .86 .0128 .0128 .0117 -.0001 0 0
O .3045 .3045 0 .81 .0119 .0119 .0119 -.0030 0 0
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Rutile
Meagher E P, Lager G A
The Canadian Mineralogist 17 (1979) 77-85
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement
of the crystal structure of rutile and brookite at high temperature
Sample at 600 degrees C
_database_code_amcsd 0005166
4.616 4.616 2.977 90 90 90 P4_2/mnm
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ti 0 0 0 1.31 .0184 .0184 .0224 -.0001 0 0
O .3045 .3045 0 1.29 .0177 .0177 .0243 -.0029 0 0
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Rutile
Meagher E P, Lager G A
The Canadian Mineralogist 17 (1979) 77-85
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement
of the crystal structure of rutile and brookite at high temperature
Sample at 900 degrees C
_database_code_amcsd 0005167
4.623 4.623 2.986 90 90 90 P4_2/mnm
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ti 0 0 0 1.59 .0211 .0211 .0322 -.0011 0 0
O .3052 .3052 0 1.5
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Rutile
Baur W H
Acta Crystallographica 9 (1956) 515-520
Uber die verfeinerung der kristallstrukturbestimmung einiger vertreter
des rutiltyps: TiO2, SnO2, GeO2 und MgF2
_database_code_amcsd 0009161
4.594 4.594 2.959 90 90 90 P4_2/mnm
atom x y z Biso
Ti 0 0 0 .7
O .306 .306 0 .7
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Rutile
Baur W H, Khan A A
Acta Crystallographica B27 (1971) 2133-2139
Rutile-type compounds. VI.
SiO2, GeO2 and a comparison with other rutile-type structures
_database_code_amcsd 0009404
4.5941 4.5941 2.9589 90 90 90 P4_2/mnm
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ti 0 0 0 .0068 .0068 .0175 -.0001 0 0
O .3057 .3057 0 .0075 .0075 .0176 -.0001 0 0
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Rutile
Howard C J, Sabine T M, Dickson F
Acta Crystallographica B47 (1991) 462-468
Structural and thermal parameters for rutile and anatase
Locality: synthetic
_database_code_amcsd 0019092
4.5937 4.5937 2.9587 90 90 90 P4_2/mnm
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ti 0 0 0 .0068 -.0004 0 .0068 0 .0046
O .30478 .30478 0 .0052 -.0020 0 .0052 0 .0035
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Rutile
Wyckoff R W G
Crystal Structures 1 (1963) 239-444
Second edition. Interscience Publishers, New York, New York
_database_code_amcsd 0011762
4.59373 4.59373 2.95812 90 90 90 P4_2/mnm
atom x y z
Ti 0 0 0
O .3053 .3053 0
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