Name and formula

Reference code: 01-071-1168

Mineral name: Anatase

Compound name: Titanium Oxide
ICSD name: Titanium Oxide

Empirical formula: O2Ti

Chemical formula: TiO2

Crystallographic parameters

Crystal system: Tetragonal

Space group: I41/amd
Space group number: 141

a (Å): 3.7971
b (Å): 3.7971
c (Å): 9.5790
Alpha (°): 90.0000
Beta (°): 90.0000
Gamma (°): 90.0000

Calculated density (g/cm^3): 3.84

Volume of cell (10^6 pm^3): 138.11
Z: 4.00

RIR: 4.86

Status, subfiles and quality

Status: Diffraction data collected at non ambient temperature

Subfiles: Alloy, metal or intermetalic
Corrosion
ICSD Pattern
Inorganic
Mineral
Pharmaceutical
Quality: Calculated (C)

Comments

ICSD collection code: 009854

Creation Date: 1/1/1970
Modification Date: 1/1/1970
ICSD Collection Code: 009854
Temperature of Data Collection: REM TEM 600 C
Calculated Pattern Original Remarks: REM M PDF 21-1272
Temperature Factor: ITF
Sample Source or Locality: Specimen from Binntal, Wallis, Switzerland. Refinement of the structure
of anatase at several temperatures. e a (I41/AMDS). AX2.

References

Primary reference: Calculated from ICSD using POWD-12++, (1997)

Structure: Horn, M., Schwerdtfeger, C.F., Meagher, E.P., Z. Kristallogr.,
Kristallgeom., Kristallphys., Kristallchem., 136, 273, (1972)

Peak list
No. h k l d [A] 2Theta[deg] I [%]
1 1 0 1 3.52989 25.209 100.0
2 1 0 3 2.44381 36.746 6.0
3 0 0 4 2.39475 37.527 18.0
4 1 1 2 2.34205 38.404 7.0
5 2 0 0 1.89855 47.874 22.4
6 1 0 5 1.71042 53.533 13.9
7 2 1 1 1.67204 54.864 13.5
8 2 1 3 1.49927 61.832 2.3
9 2 0 4 1.48773 62.365 9.7
10 1 1 6 1.37224 68.298 4.2
11 2 2 0 1.34248 70.030 4.3
12 1 0 7 1.28738 73.503 0.4
13 2 1 5 1.27077 74.626 6.4
14 3 0 1 1.25479 75.742 1.7
15 0 0 8 1.19737 80.081 0.3
16 3 0 3 1.17663 81.789 0.5
17 2 2 4 1.17102 82.265 3.0
18 3 1 2 1.16470 82.809 1.4

Stick Pattern