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