Name and formula
Reference code: 01-084-1285
Mineral name: Anatase, syn
Compound name: Titanium Oxide
Common name: Titanium dioxide
Empirical formula: O2Ti
Chemical formula: TiO2
Crystallographic parameters
Crystal system: Tetragonal
Space group: I41/amd
Space group number: 141
a (A): 3,7848
b (A): 3,7848
c (A): 9,5124
Alpha (°): 90,0000
Beta (°): 90,0000
Gamma (°): 90,0000
Calculated density (g/cm^3): 3,89
Volume of cell (10^6 pm^3): 136,26
Z: 4,00
RIR: 4,99
Subfiles and quality
Subfiles: Alloy, metal or intermetalic
Corrosion
ICSD Pattern
Inorganic
Mineral
Pharmaceutical
Quality: Calculated (C)
Comments
Creation Date: 1970-01-01
Modification Date: 1970-01-01
ICSD Collection Code: 202242
Temperature Factor: ATF
Temperature of Data Collection: REM TEM 22 C
Calculated Pattern Original Remarks: REM M PDF 21-1272
Structural-electronic relationships in inorganic solids: Powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295K. e b (I41/AMDZ). AX2.
References
Primary reference: Calculated from ICSD using POWD-12++, (1997)
Structure: Burdett, J.K., Hughbanks, T., Miller, G.J., Richardson, J.W., Smith, J.V., J. Am. Chem. Soc., 109, 3639, (1987)
Peak list
No. h k l d [A] 2Theta[deg] I [%]
1 1 0 1 3,51666 25,306 100,0
2 1 0 3 2,43056 36,954 6,0
3 0 0 4 2,37810 37,800 18,8
4 1 1 2 2,33237 38,570 7,2
5 2 0 0 1,89240 48,039 24,6
6 1 0 5 1,69982 53,894 15,2
7 2 1 1 1,66644 55,064 15,2
8 2 1 3 1,49319 62,112 2,7
9 2 0 4 1,48077 62,692 11,3
10 1 1 6 1,36402 68,767 4,8
11 2 2 0 1,33813 70,291 5,2
12 1 0 7 1,27897 74,067 0,5
13 2 1 5 1,26457 75,055 7,9
14 3 0 1 1,25065 76,038 2,1
15 2 0 6 1,21528 78,669 0,1
16 0 0 8 1,18905 80,756 0,4
17 3 0 3 1,17222 82,163 0,5
18 2 2 4 1,16619 82,680 3,9
19 3 1 2 1,16067 83,160 1,7
Stick Pattern
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