Name and formula
Reference code: 98-000-9852
Mineral name: Anatase
Compound name: Anatase
Common name: Anatase
Chemical formula: O2Ti1
Crystallographic parameters
Crystal system: Tetragonal
Space group: I 41/a m d
Space group number: 141
a (Å): 3.7840
b (Å): 3.7840
c (Å): 9.5150
Alpha (°): 90.0000
Beta (°): 90.0000
Gamma (°): 90.0000
Calculated density (g/cm^3): 3.89
Volume of cell (10^6 pm^3): 136.24
Z: 4.00
RIR: 5.13
Subfiles and quality
Subfiles: User Inorganic
User Mineral
Quality: User From Structure (=)
Comments
Creation Date: 01/01/80
Modification Date: 08/01/12
Original ICSD space group: I41/AMDS
Subgroup relation to aristotype NaCl: Fm3-m -t3- F4/mmm -k2- C42/amn -k2(a,c,2c)-
I41/amd (Literatur: Dissertation Andreas Meyer, 1981,
Universtät Karlsruhe). Alias type name: anatase; SB: C5. AE: Ti:
6o O6; O: 3l Ti3. Stable below 300 K (3rd ref., Tomaszewski),
300-800 K: Pbca. X-ray diffraction from single crystal. Structure
type : TiO2(tI12). Temperature factors available. Temperature
in Kelvin: 298. Structure type prototype : TiO2(tI12). The
structure has been assigned a PDF number (experimental
powder diffraction data): 21-1272. The structure has been
assigned a PDF number (calculated powder diffraction data):
01-071-1166. Compound with mineral name: Anatase.
Structure type: TiO2(tI12). Recording date: 1/1/1980.
Modification date: 8/1/2012. Mineral origin: Binntal, Wallis,
Switzerland. ANX formula: AX2. Z: 4. Calculated density: 3.89.
R value: 0.023. Pearson code: tI12. Wyckoff code: e a. PDF
code: 00-021-1272
Structure TIDY: TRANS Origin 0 3/4 5/8
Structure TIDY: REMARK Transformed from non-centrosymmetric setting.
Publication title: Refinement of the structure of anatase at several temperatures
ICSD collection code: 9852
Structure: TiO2(tI12)
Chemical Name: Titanium Oxide
Second Chemical Formula: Ti O2
References
Structure: Meagher, E.P.;Schwerdtfeger, C.F.;Horn, M., Golden Book of
Phase Transitions, Wroclaw, 1, 1 - 123, (2002)
Peak list
No. h k l d [A] 2Theta[deg] I [%]
1 0 1 1 3.51615 25.309 100.0
2 0 1 3 2.43074 36.951 6.6
3 0 0 4 2.37875 37.789 20.3
4 1 1 2 2.33215 38.573 7.7
5 0 2 0 1.89200 48.050 28.2
6 0 2 2 1.75808 51.972 0.0
7 0 1 5 1.70011 53.884 18.0
8 1 2 1 1.66611 55.076 17.8
9 1 2 3 1.49303 62.119 3.2
10 0 2 4 1.48074 62.693 13.9
11 1 1 6 1.36423 68.755 6.2
12 2 2 0 1.33785 70.308 6.8
13 0 1 7 1.27925 74.048 0.6
14 1 2 5 1.26458 75.054 10.4
15 0 3 1 1.25039 76.056 2.8
16 0 2 6 1.21537 78.662 0.0
17 0 0 8 1.18938 80.729 0.5
18 0 3 3 1.17205 82.177 0.7
19 2 2 4 1.16608 82.690 5.3
20 1 3 2 1.16046 83.179 2.2
Structure
No. Name Elem. X Y Z Biso sof Wyck.
1 O1 O 0.00000 0.25000 0.16690 0.6100 1.0000 8e
2 TI1 Ti 0.00000 0.25000 0.37500 0.3900 1.0000 4b
Stick Pattern