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[求助] 求TiO2锐钛矿和金红石的PDF卡

求TiO2锐钛矿和金红石的PDF卡，能够在Origin使用的。

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1楼2013-06-19 13:21:21

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感谢参与，应助指数 +1

另外补充一个.

PDF#29-1360: QM=Star(S); d=(Unknown); I=Diffractometer
Brookite
Ti O2 Black
Radiation=CuKa1 Lambda=1.54056 Filter=Ni
Calibration= 2T=25.339-103.198 I/Ic(RIR)=
Ref: Natl. Bur. Stand. (U.S.) Monogr. 25, v3 p57 (1964)

Orthorhombic - Powder Diffraction,  Pcab (61) Z=8 mp=
CELL: 5.4558 x 9.1819 x 5.1429 <90.0 x 90.0 x 90.0> P.S=oP24 (O2 Ti)
Density(c)=4.120 Density(m)=4.140 Mwt=79.90 Vol=257.63 F(30)=57.8(.0115,45/0)
Ref: Ibid.

Strong Lines: 3.51/X 2.90/9 3.47/8 1.89/3 1.66/3 2.48/3 1.69/2 2.41/2 2.24/2 1.85/2
NOTE:  To replace 00-016-0617 and validated by calculated pattern.
See ICSD 36408 (PDF 01-076-1934).
Specimen from Magnet Cove, Arkansas, USA (USNM 97661).
Spectrographic analysis: 0.1-1.0% Si; 0.01-0.1% each of Al, Fe, and V; 0.001-0.01% Mg.
Niobian brookite from Mozambique [Chemical analysis (wt.%): Ti O2 80.7, Nb2 O5 14.1, FeO 5.53]; Carvalho et al., Rev.
Cien.
Geol.
Ser.
A, 7 61 (1974) reports an identical pattern.
Pattern taken at 25 C.
Intensities verified by calculated pattern.
2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2
25.339 3.5120 100.0 ( 1 2 0) 12.670 0.1424 1.7891
25.689 3.4650 80.0 ( 1 1 1) 12.844 0.1443 1.8133
30.807 2.9000 90.0 ( 1 2 1) 15.403 0.1724 2.1666
32.790 2.7290 4.0 ( 2 0 0) 16.395 0.1832 2.3024
36.251 2.4760 25.0 ( 0 1 2) 18.125 0.2019 2.5376
37.296 2.4090 18.0 ( 2 0 1) 18.648 0.2076 2.6082
37.933 2.3700 6.0 ( 1 3 1) 18.966 0.2110 2.6511
38.370 2.3440 4.0 ( 2 2 0) 19.185 0.2133 2.6805
38.575 2.3320 4.0 ( 2 1 1) 19.288 0.2144 2.6943
39.204 2.2960 5.0 ( 0 4 0) 19.602 0.2178 2.7366
39.966 2.2540 8.0 ( 1 1 2) 19.983 0.2218 2.7876
40.151 2.2440 18.0 ( 0 2 2) 20.076 0.2228 2.8000
42.339 2.1330 16.0 ( 2 2 1) 21.169 0.2344 2.9457
46.071 1.9685 16.0 ( 0 3 2) 23.036 0.2540 3.1919
48.011 1.8934 30.0 ( 2 3 1) 24.005 0.2641 3.3185
49.171 1.8514 18.0 ( 1 3 2) 24.586 0.2701 3.3937
49.692 1.8332 3.0 ( 2 1 2) 24.846 0.2727 3.4274
52.011 1.7568 3.0 ( 2 4 0) 26.005 0.2846 3.5765
54.203 1.6908 20.0 ( 3 2 0) 27.102 0.2957 3.7161
55.233 1.6617 30.0 ( 2 4 1) 27.616 0.3009 3.7812
55.710 1.6486 5.0 ( 1 5 1) 27.855 0.3033 3.8112
57.174 1.6098 13.0 ( 1 1 3) 28.587 0.3106 3.9031
57.683 1.5968 2.0 ( 2 3 2) 28.842 0.3131 3.9349
59.990 1.5408 7.0 ( 1 2 3) 29.995 0.3245 4.0779
62.064 1.4942 10.0 ( 0 5 2) 31.032 0.3346 4.2050
63.063 1.4729 4.0 ( 1 6 0) 31.532 0.3395 4.2659
63.414 1.4656 9.0 ( 3 1 2) 31.707 0.3412 4.2871
63.642 1.4609 12.0 ( 2 5 1) 31.821 0.3423 4.3009
64.103 1.4515 12.0 ( 2 0 3) 32.051 0.3445 4.3288
64.601 1.4415 6.0 ( 1 3 3) 32.301 0.3469 4.3588
65.001 1.4336 10.0 ( 2 1 3) 32.500 0.3488 4.3828
65.874 1.4167 9.0 ( 1 6 1) 32.937 0.3529 4.4351
68.766 1.3640 5.0 ( 4 0 0) 34.383 0.3666 4.6064
70.430 1.3358 8.0 ( 3 3 2) 35.215 0.3743 4.7037
71.488 1.3186 3.0 ( 4 0 1) 35.744 0.3792 4.7650
71.929 1.3116 2.0 ( 2 3 3) 35.964 0.3812 4.7905
73.646 1.2852 2.0 ( 0 0 4) 36.823 0.3890 4.8889
76.946 1.2381 10.0 ( 0 2 4) 38.473 0.4038 5.0749
79.022 1.2107 2.0 ( 4 3 1) 39.511 0.4130 5.1897
79.281 1.2074 1.0 ( 1 2 4) 39.640 0.4141 5.2039
83.640 1.1552 4.0 ( 3 3 3) 41.820 0.4328 5.4390
84.285 1.1480 2.0 ( 0 8 0) 42.142 0.4355 5.4732
84.721 1.1432 2.0 ( 4 4 1) 42.360 0.4374 5.4961
86.740 1.1217 4.0 ( 0 4 4) 43.370 0.4458 5.6015
95.586 1.0399 3.0 ( 5 2 1) 47.793 0.4808 6.0421
95.586 1.0399 3.0 ( 4 2 3) 47.793 0.4808 6.0421
95.989 1.0366 2.0 ( 2 8 1) 47.995 0.4823 6.0613
97.606 1.0237 4.0 ( 3 2 4) 48.803 0.4884 6.1377
102.556 0.9873 2.0 ( 1 2 5) 51.278 0.5064 6.3640
103.198 0.9829 4.0 ( 2 5 4) 51.599 0.5087 6.3925
103.198 0.9829 4.0 ( 3 7 2) 51.599 0.5087 6.3925

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5楼2013-06-19 14:35:16

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zbdfwq5777

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【答案】应助回帖

感谢参与，应助指数 +1

Card Information
Names: Titanium Oxide
Rutile, syn
titania
Formula: Ti O2
PDF Number: 21-1276
Quality: star
Subfiles: inorganic mineral alloy NBS CP  FOR EDU PIG

Cell and Symmetry Information
System: tetragonal Space Group: P42/mnm  (no. 136)
a: 4.5933 c: 2.9592
Density (Dm): 4.230 Density (Dx): 4.250 Z: 2

Instrument Information
Radiation: CuKa1 Wavelength: 1.54056
Instrument(d): unknown Standard: W
Instrument(I): diffractometer I type: unknown
I/Icor: 3.40

Comments and Additional Information
General: No impurity over 0.001%.
Source: Sample obtained from National Lead Co., South Amboy, NJ, USA.
Temperature: Pattern taken at 25 C.
General: Two other polymorphs, anatase (tetragonal) and brookite (orthorhombic), converted to rutile on heating above 700 C.
Optical: A=2.9467, B=2.6505, Sign=+
General: Optical data on specimen from  Dana's System of Mineralogy, 7th Ed.,  I  555.
General: Opaque mineral optical data on specimen from Sweden: R#3R%=20.3, Disp.=Std., VHN#1#0#0=1132-1187, Ref.: IMA Commission on Ore Microscopy QDF.
General: Pattern reviewed by Syvinski, W., McCarthy, G., North Dakota State Univ, Fargo, ND, USA,  ICDD Grant-in-Aid  (1990).  Agrees well with experimental and calculated patterns.
General: Additional weak reflections [indicated by brackets] were observed.
Pattern: Validated by calculated pattern.
General: Naturally occurring material may be reddish brown.
Colour: White

Literature References
General:    Natl. Bur. Stand. (U.S.) Monogr. 25 7 83 (1969)
Optical:    Dana's System of Mineralogy, 7th Ed. I 575 ( )

Peak Data

PeakList
   h    k    l    d    I
   1    1    0 3.2470    100
   1    0    1 2.4870    50
   2    0    0 2.2970    8
   1    1    1 2.1880    25
   2    1    0 2.0540    10
   2    1    1 1.6874    60
   2    2    0 1.6237    20
   0    0    2 1.4797    10
   3    1    0 1.4528    10
   2    2    1 1.4243    2
   3    0    1 1.3598    20
   1    1    2 1.3465    12
   3    1    1 1.3041    2
   3    2    0 1.2739    1
   2    0    2 1.2441    4
   2    1    2 1.2006    2
   3    2    1 1.1702    6
   4    0    0 1.1483    4
   4    1    0 1.1143    2
   2    2    2 1.0936    8
   3    3    0 1.0827    4
   4    1    1 1.0425    6
   3    1    2 1.0364    6
   4    2    0 1.0271    4
   3    3    1 1.0167    1
   4    2    1 0.9703    2
   1    0    3 0.9644    2
   1    1    3 0.9438    2
   4    0    2 0.9072    4
   5    1    0 0.9009    4
   2    1    3 0.8892    8
   4    3    1 0.8774    8
   3    3    2 0.8738    8
   4    2    2 0.8437    6
   3    0    3 0.8292    8
   5    2    1 0.8196    12
   4    4    0 0.8120    2
   5    3    0 0.7877    2

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2楼2013-06-19 14:15:29

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zbdfwq5777

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【答案】应助回帖

Card Information
Names: Titanium Oxide
Anatase, syn
Formula: Ti O2
PDF Number: 21-1272
Quality: star
Subfiles: inorganic mineral alloy NBS CP  FOR EDU PIG

Cell and Symmetry Information
System: tetragonal Space Group: I41/amd  (no. 141)
a: 3.7852 c: 9.5139
Density (Dx): 3.893 Z: 4

Instrument Information
Radiation:          Wavelength:
Instrument(d): unknown
Instrument(I): unknown I type: unknown
I/Icor: 3.3

Comments and Additional Information
Colour: Colorless
Temperature: Pattern taken at 25 C.
Source: Sample obtained from National Lead Co., South Amboy, NJ, USA.
General: Anatase and another polymorph, brookite (orthorhombic), are converted to rutile (tetragonal) by heating above 700 C.
General: Pattern reviewed by Holzer, J., McCarthy, G., North Dakota State Univ, Fargo, ND, USA,  ICDD Grant-in-Aid  (1990).  Agrees well with experimental and calculated patterns.
Pattern: Validated by calculated pattern.

Literature References
General:    Natl. Bur. Stand. (U.S.) Monogr. 25 7 82 (1969)

Peak Data

PeakList
   h    k    l    d    I
   1    0    1 3.5200    100
   1    0    3 2.4310    10
   0    0    4 2.3780    20
   1    1    2 2.3320    10
   2    0    0 1.8920    35
   1    0    5 1.6999    20
   2    1    1 1.6665    20
   2    1    3 1.4930    4
   2    0    4 1.4808    14
   1    1    6 1.3641    6
   2    2    0 1.3378    6
   1    0    7 1.2795    2
   2    1    5 1.2649    10
   3    0    1 1.2509    4
   0    0    8 1.1894    2
   3    0    3 1.1725    2
   2    2    4 1.1664    6
   3    1    2 1.1608    4
   2    1    7 1.0600    2
   3    0    5 1.0517    4
   3    2    1 1.0436    4
   1    0    9 1.0182    2
   2    0    8 1.0070    2
   3    2    3 0.9967    2
   3    1    6 0.9555    4
   4    0    0 0.9464    4
   3    0    7 0.9246    2
   3    2    5 0.9192    2
   4    1    1 0.9138    2
   2    1    9 0.8966    4
   2    2    8 0.8890    2
   4    1    3 0.8819    2
   4    0    4 0.8793    2
   4    2    0 0.8464    2
   3    2    7 0.8308    2
   4    1    5 0.8268    4
   3    0    9 0.8102    2
   4    2    4 0.7974    4
   0    0 12 0.7928    2

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