Titanium dioxide (anatase)

Formula: O₂Ti
Molecular weight: 79.866
IUPAC Standard InChI: InChI=1S/2O.Ti
IUPAC Standard InChIKey: GWEVSGVZZGPLCZ-UHFFFAOYSA-N
CAS Registry Number: 13463-67-7
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Titanium dioxide (rutile); titanium dioxide
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Gas phase thermochemistry data

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Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-73.000	kcal/mol	Review	Chase, 1998	Data last reviewed in December, 1973
Quantity	Value	Units	Method	Reference	Comment
S°_{gas,1 bar}	62.175	cal/mol*K	Review	Chase, 1998	Data last reviewed in December, 1973

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
C_p = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.

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Temperature (K)	4000. to 6000.
A	15.25530
B	-1.055970
C	0.258295
D	-0.014057
E	-1.246711
F	-80.32359
G	77.20110
H	-73.00010
Reference	Chase, 1998
Comment	Data last reviewed in December, 1973

Condensed phase thermochemistry data

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Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_liquid	-213.68	kcal/mol	Review	Chase, 1998	Data last reviewed in December, 1973
Quantity	Value	Units	Method	Reference	Comment
S°_{liquid,1 bar}	17.28	cal/mol*K	Review	Chase, 1998	Data last reviewed in December, 1973

Liquid Phase Heat Capacity (Shomate Equation)

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Temperature (K)	2130. to 4000.
A	24.00000
B	1.432021×10^-8
C	-4.294281×10^-9
D	4.397410×10^-10
E	8.585531×10^-9
F	-228.4120
G	34.80779
H	-213.6840
Reference	Chase, 1998
Comment	Data last reviewed in December, 1973

Gas phase ion energetics data

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Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.5 ± 0.5	EI	Balducci, Gigli, et al., 1985	LBLHLM
9. ± 0.5	EI	Balducci, Gigli, et al., 1985, 2	LBLHLM
10.4 ± 1.0	EI	Banon, Chatillon, et al., 1982	LBLHLM
9.5 ± 0.1	EI	Hildenbrand, 1976	LLK
10.2 ± 0.2	EI	Rauh and Ackermann, 1974	LLK
11.56 ± 0.14	EI	Wu and Wahlbeck, 1972	LLK
8.5 ± 0.5	EI	Balducci, De Maria, et al., 1972	LLK
9. ± 0.2	EI	Mesnard, Uzan, et al., 1966	RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
OTi⁺	13.7 ± 0.5	O	EI	Banon, Chatillon, et al., 1982	LBLHLM
TiO⁺	8. ± 0.5	O	EI	Mesnard, Uzan, et al., 1966	RDSH
Ti⁺	14.6 ± 0.5	O₂	EI	Banon, Chatillon, et al., 1982	LBLHLM
Ti⁺	20. ± 0.2	?	EI	Mesnard, Uzan, et al., 1966	RDSH

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

SOLID (0.3 mg / 300 mg CsI DISC); BECKMAN IR-12 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS)
4, 4 cm^-1 resolution

Vibrational and/or electronic energy levels

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Data compiled by: Marilyn E. Jacox

State: A

Energy (cm^-1)	Med.	Transition	λ_min (nm)	λ_max (nm)	References


T_o = 17593 ± 5	gas	A-X	530	571	Wu and Wang, 1997
					Wang, Steimle, et al., 2009
					Zhuang, Le, et al., 2010
T_o = 19084 ± 5	Ne	A-X	405	524	McIntyre, Thompson, et al., 1971
					Garkusha, Nagy, et al., 2008

Vib. sym.	No.	Approximate type of mode	cm^-1		Med.	Method	References


a₁	1	Sym. stretch	874 ± 5		gas	MPI	Zhuang, Le, et al., 2010
	1	Sym. stretch	850	T	Ne	AB	Garkusha, Nagy, et al., 2008
	2	Bend	185 ± 5		gas	MPI	Zhuang, Le, et al., 2010
	2	Bend	180	T	Ne	AB	Garkusha, Nagy, et al., 2008
b₂	3	Asym. stretch	324	H	gas	MPI	Zhuang, Le, et al., 2010

State: a

Energy (cm^-1)	Med.	Transition	λ_min (nm)	λ_max (nm)	References


T_o = 15800 ± 800	gas				Wu and Wang, 1997
T_o = 15924 ± 5	Ne	a-X	509	628	Garkusha, Nagy, et al., 2008

Vib. sym.	No.	Approximate type of mode	cm^-1	Med.	Method	References


Σ_g⁺	1	Sym. stretch	826 ± 5	Ne	AB	Garkusha, Nagy, et al., 2008

State: X

Vib. sym.	No.	Approximate type of mode	cm^-1		Med.	Method	References


a₁	1	Sym. stretch	959		gas	IR LF	DeVore and Gallaher, 1983 Wu and Wang, 1997 Zhuang, Le, et al., 2010
	1	Sym. stretch	962.0		Ne	IR	McIntyre, Thompson, et al., 1971
	1	Sym. stretch	946.9		Ar	IR	Chertihin and Andrews, 1995
	2	Bend	323	w	gas	LF	Wang, Steimle, et al., 2009 Zhuang, Le, et al., 2010
b₂	3	Asym. stretch	944		gas	IR	DeVore and Gallaher, 1983
	3	Asym. stretch	934.8		Ne	IR	McIntyre, Thompson, et al., 1971 Garkusha, Nagy, et al., 2008
	3	Asym. stretch	917.1		Ar	IR	Chertihin and Andrews, 1995

Additional references: Jacox, 1998, page 176; Jacox, 2003, page 103; Brunken, Mullere, et al., 2008; Kania, Hermanns, et al., 2011

Notes

Weak

(1/2)(2ν)

Tentative assignment or approximate value

Energy separation between the v = 0 levels of the excited and electronic ground states.

References

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Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Balducci, Gigli, et al., 1985
Balducci, G.; Gigli, G.; Guido, M., Identification and stability determinations for the gaseous titanium oxide molecules Ti₂O₃ and Ti₂O₄, J. Chem. Phys., 1985, 83, 1913. [all data]

Balducci, Gigli, et al., 1985, 2
Balducci, G.; Gigli, G.; Guido, M., Mass spectrometric study of the thermochemistry of gaseous EuTiO₃ and TiO₂, J. Chem. Phys., 1985, 83, 1909. [all data]

Banon, Chatillon, et al., 1982
Banon, S.; Chatillon, C.; Allibert, M., High temperature mass spectrometric study of ionization and fragmentation of TiO and TiO₂ gas under electron impact, High Temp. Sci., 1982, 15, 17. [all data]

Hildenbrand, 1976
Hildenbrand, D.L., Mass spectrometric studies of the thermochemistry of gaseous TiO and TiO₂, Chem. Phys. Lett., 1976, 44, 281. [all data]

Rauh and Ackermann, 1974
Rauh, E.G.; Ackermann, R.J., First ionization potentials of some refractory oxide vapors, J. Chem. Phys., 1974, 60, 1396. [all data]

Wu and Wahlbeck, 1972
Wu, H.Y.; Wahlbeck, P.G., Vapor pressures of TiO(g) in equilibrium with Ti₂O₃(s) Ti₃O₅(s, β); dissociation energy of TiO(g), J. Chem. Phys., 1972, 56, 4534. [all data]

Balducci, De Maria, et al., 1972
Balducci, G.; De Maria, G.; Guido, M.; Piacente, V., Dissociation energy of TiO and TiO₂ gaseous molecules, J. Chem. Phys., 1972, 56, 3422. [all data]

Mesnard, Uzan, et al., 1966
Mesnard, G.; Uzan, R.; Cabaud, B., Etude au spectrometre de masse des produits d'evaporation du bioxyde de titane et du titanate de baryum, Rev. Phys. Appl., 1966, 1, 123. [all data]

Wu and Wang, 1997
Wu, H.; Wang, L.-S., Electronic Structures of Titanium Oxide Clusters: TiOy (y=1-3) and (TiO2)n (n=1-4), J. Phys. Chem., 1997, 107, 20, 8221, https://doi.org/10.1063/1.475026 . [all data]

Wang, Steimle, et al., 2009
Wang, H.; Steimle, T.C.; Apetrei, C.; Maier, J.P., Characterization of the X 1A1 and Ã 1B2 electronic states of titanium dioxide, TiO2, Phys. Chem. Chem. Phys., 2009, 11, 15, 2649, https://doi.org/10.1039/b821849h . [all data]

Zhuang, Le, et al., 2010
Zhuang, X.; Le, A.; Steimle, T.C.; Nagarajan, R.; Gupta, V.; Maier, J.P., Visible spectrum of titanium dioxide, Phys. Chem. Chem. Phys., 2010, 12, 45, 15018, https://doi.org/10.1039/c0cp00861c . [all data]

McIntyre, Thompson, et al., 1971
McIntyre, N.S.; Thompson, K.R.; Weltner, W., Jr., Spectroscopy of titanium oxide and titanium dioxide molecules in inert matrices at 4.deg.K, J. Phys. Chem., 1971, 75, 21, 3243, https://doi.org/10.1021/j100690a008 . [all data]

Garkusha, Nagy, et al., 2008
Garkusha, I.; Nagy, A.; Guennoun, Z.; Maier, J.P., Electronic absorption spectrum of titanium dioxide in neon matrices, Chem. Phys., 2008, 353, 1-3, 115, https://doi.org/10.1016/j.chemphys.2008.08.003 . [all data]

DeVore and Gallaher, 1983
DeVore, T.C.; Gallaher, T.N., High Temp. Sci., 1983, 16, 269. [all data]

Chertihin and Andrews, 1995
Chertihin, G.V.; Andrews, L., Reactions of Laser Ablated Titanium, Zirconium, and Hafnium Atoms with Oxygen Molecules in Condensing Argon, J. Phys. Chem., 1995, 99, 17, 6356, https://doi.org/10.1021/j100017a015 . [all data]

Jacox, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Brunken, Mullere, et al., 2008
Brunken, S.; Mullere, H.S.P.; Menten, K.M.; McCarthy, M.C.; Thaddeus, P., The Rotational Spectrum of TiO, Astrophys. J., 2008, 676, 2, 1367, https://doi.org/10.1086/528934 . [all data]

Kania, Hermanns, et al., 2011
Kania, P.; Hermanns, M.; Brunken, S.; Muller, H.S.P.; Giesen, T.F., Millimeter-wave spectroscopy of titanium dioxide, TiO2, J. Mol. Spectrosc., 2011, 268, 1-2, 173, https://doi.org/10.1016/j.jms.2011.04.013 . [all data]

Notes

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Symbols used in this document:

AE	Appearance energy
S°_{gas,1 bar}	Entropy of gas at standard conditions (1 bar)
S°_{liquid,1 bar}	Entropy of liquid at standard conditions (1 bar)
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_liquid	Enthalpy of formation of liquid at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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