zirconium oxide

• Formula: OZr
• Molecular weight: 107.223
• IUPAC Standard InChI: InChI=1S/O.Zr Copy

  
• IUPAC Standard InChIKey: GEIAQOFPUVMAGM-UHFFFAOYSA-N Copy
• CAS Registry Number: 12036-01-0
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Other names: Zirconium monoxide
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • Constants of diatomic molecules
  • References
  • Notes
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
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

Constants of diatomic molecules

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Klaus P. Huber and Gerhard H. Herzberg

Data collected through August, 1975

Notes

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Constants of diatomic molecules, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Murad and Hildenbrand, 1975
Murad, E.; Hildenbrand, D.L., Thermochemical properties of gaseous ZrO and ZrO₂, J. Chem. Phys., 1975, 63, 1133. [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]

Gingerich, 1968
Gingerich, K.A., Gaseous metal nitrides. II. The dissociation energy, heat of sublimation, and heat of formation of zirconium mononitride, J. Chem. Phys., 1968, 49, 14. [all data]

Chupka, Berkowitz, et al., 1957
Chupka, W.A.; Berkowitz, J.; Inghram, M.G., Thermodynamics of the Zr-ZrO, system: the dissociation energies of ZrO and ZrO₂, J. Chem. Phys., 1957, 26, 1207. [all data]

Kiess, 1948
Kiess, C.C., Red and infrared bands of titanium and zirconium oxides, Publ. Astron. Soc. Pac., 1948, 60, 252. [all data]

Afaf, 1950
Afaf, M., Band-spectrum of ZrO, Proc. Phys. Soc. London Sect. A, 1950, 63, 1156. [all data]

Akerlind, 1956
Akerlind, L., The rotational analysis of the singlet system B of zirconium oxide. The λ 8192 band-system, Ark. Fys., 1956, 11, 395. [all data]

Meggers and Kiess, 1932
Meggers, W.F.; Kiess, C.C., Infra-red arc spectra photographed with xenocyanine, J. Res. Nat. Bur. Stand. US, 1932, 9, 309. [all data]

Weltner and McLeod, 1965
Weltner, W., Jr.; McLeod, D., Jr., Ground state of zirconium monoxide from neon matrix investigations at 4° K, Nature (London), 1965, 206, 87. [all data]

Afaf, 1949
Afaf, M., Band systems of zirconium oxide (ZrO) in the ultra-violet, Nature (London), 1949, 164, 752. [all data]

Nicholls and Tyte, 1967
Nicholls, R.W.; Tyte, D.C., Franck-Condon factors and r centroids for band systems of ZrO, Proc. Phys. Soc. London, 1967, 91, 489. [all data]

Liszt and Smith, 1971
Liszt, H.S.; Smith, Wm.H., RKR Franck-Condon factors for blue and ultraviolet transitions of some metal oxides, J. Quant. Spectrosc. Radiat. Transfer, 1971, 11, 1043. [all data]

Afaf, 1950, 2
Afaf, M., Singlet system B of ZrO, Proc. Phys. Soc. London Sect. A, 1950, 63, 674. [all data]

Ortenberg, 1962
Ortenberg, F.S., Relative intensity of the α- and γ-systems of the ZrO bands, Sov. Astron. Engl. Transl., 1962, 5, 588. [all data]

Ortenberg and Glasko, 1963
Ortenberg, F.S.; Glasko, V.B., Vibrational transition probabilities for band systems of some diatomic oxides, Sov. Astron. Engl. Transl., 1963, 6, 714, In original 601. [all data]

Singh and Pathak, 1967
Singh, P.D.; Pathak, A.N., Franck-Condon factors and r centroids for the C → X band system of ZrO, Proc. Phys. Soc. London, 1967, 90, 543. [all data]

Schoonveld and Sundaram, 1974
Schoonveld, L.; Sundaram, S., Electronic transitions of the ZrO molecule: triplet systems, Astrophys. J., 1974, 192, 207. [all data]

Lindgren, 1973
Lindgren, B., Determination of the triplet splitting in the ZrO molecule, J. Mol. Spectrosc., 1973, 48, 322. [all data]

Tanaka and Horie, 1941
Tanaka, T.; Horie, T., Rotational analysis of γ system of ZrO bands, Proc. Phys. Math. Soc. Jpn., 1941, 23, 464. [all data]

Singh and Pathak, 1967, 2
Singh, P.D.; Pathak, A.N., Vibrational transition probabilities and r centroids of the A → X band system of ZrO, Proc. Phys. Soc. London, 1967, 91, 497. [all data]

Tatum and Balfour, 1973
Tatum, J.B.; Balfour, W.J., The rotational analysis of the gamma system (A³Φ - X'³Δ) of the spectrum of zirconium oxide, J. Mol. Spectrosc., 1973, 48, 292. [all data]

Gatterer, Junkes, et al., 1957
Gatterer, A.; Junkes, J.; Salpeter, E.W., Molecular spectra of metallic oxides, Specola Vaticana, Citta del Vaticano, 1957, 0. [all data]

Balfour and Tatum, 1973
Balfour, W.J.; Tatum, J.B., The rotational analysis of the ¹Π-X¹Σ⁺ system at 649.5 nanometers of zirconium oxide, J. Mol. Spectrosc., 1973, 48, 313. [all data]

Davis, 1947
Davis, D.N., The spectrum of β pegasi, Astrophys. J., 1947, 106, 28. [all data]

Herbig, 1949
Herbig, G.H., Identification of a molecular band at λ3682 in the spectra of late-type stars, Astrophys. J., 1949, 109, 109. [all data]

Davis and Keenan, 1969
Davis, D.N.; Keenan, P.C., Is there NbO in S-type stars?, Publ. Astron. Soc. Pac., 1969, 81, 230. [all data]

Brewer and Rosenblatt, 1969
Brewer, L.; Rosenblatt, G.M., Dissociation energies and free energy functions of gaseous monoxides, Adv. High Temp. Chem., 1969, 2, 1. [all data]

Ackermann and Rauh, 1974
Ackermann, R.J.; Rauh, E.G., Thermodynamic properties of ZrO (g) and HfO (g); a critical examination of isomolecular oxygen-exchange reactions, J. Chem. Phys., 1974, 60, 2266. [all data]

Veits, Gurvich, et al., 1974
Veits, I.V.; Gurvich, L.V.; Kobylyanskii, A.I.; Smirnov, A.D.; Suslov, A.A., Determination of the relative position of noncombining electronic states of diatomic molecules. Ground electronic state of ZrO, J. Quant. Spectrosc. Radiat. Transfer, 1974, 14, 221. [all data]

Notes

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• Symbols used in this document:
  

  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  ΔfH°gas	Enthalpy of formation of gas at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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