Skip to main content Accessibility help

The crystal structure of Na(NH4)Mo3O10·H2O

  • Joel W. Reid (a1), James A. Kaduk (a2) and Jeremy A. Olson (a3)


The crystal structure of Na(NH4)Mo3O10·H2O has been solved by parallel tempering using the FOX software package with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded orthorhombic lattice parameters of a = 13.549 82(10), b = 7.618 50(6), and c = 9.302 74(7) Å (Z = 4, space group Pnma). The structure is composed of molybdate chains running parallel to the b-axis. The Rietveld refinement results were compared with density functional theory calculations performed with CRYSTAL14, and show excellent agreement with the calculated structure.


Corresponding author

a) Author to whom correspondence should be addressed. Electronic mail:


Hide All
Anbar, A. D. (2004). “Molybdenum stable isotopes: observation, interpretations and directions,” Rev. Mineral. Geochem. 55, 429454.
Banerjee, S., Pillai, M. R. A., and Ramamoorthy, N. (2001). “Evolution of Tc-99 m in diagnostic radiopharmaceuticals,” Sem. Nucl. Med. 31, 260277.
Boultif, A. and Louer, D. (2004). “Powder pattern indexing with the dichotomy method,” J. Appl. Crystallogr. 37, 724731.
Brown, I. D. (2002). The Chemical Bond in Inorganic Chemistry: The Bond Valence Model (Oxford University Press, New York).
Chippendale, A. M. and Cheetham, A. K. (1994). “The Oxide Chemistry of Molybdenum,” in Molybdenum: An Outline of its Chemistry and Uses, edited by Braithwaite, E. R. and Haber, J. (Elsevier, Amsterdam), pp. 146184.
Cora, F., Patel, A., Harrison, N. M., Roetti, C., and Catlow, C. R. A. (1997). “An ab-initio Hartree-Fock study of alpha-MoO3,” J. Mater. Chem. 7, 959967.
Dovesi, R., Roetti, C., Freyria Fava, C., Prencipe, M., and Saunders, V. R. (1991). “On the elastic properties of lithium, sodium and potassium oxide. An ab initio study,” Chem. Phys. 156, 1119.
Dovesi, R., Orlando, R., Erba, A., Zicovich-Wilson, C. M., Civalleri, B., Casassa, S., Maschio, L., Ferrabone, M., De La Pierre, M., D'Arco, P., Noel, Y., Causa, M., Rerat, M., and Kirtman, B. (2014). “CRYSTAL14: a program for the Ab Initio investigation of crystalline solids,” Int. J. Quantum Chem. 114, 12871313.
Enjalbert, R., Guinneton, F., and Galy, J. (1999). “Cs2Mo3O10 ,” Acta Crystallogr. C55, 273276.
Favre-Nicolin, V. and Černý, R. (2002). “FOX, ‘Free Objects for crystallography’: a modular approach to ab initio structure determination from powder diffraction,” J. Appl. Crystallogr. 35, 734743.
Fodje, M., Grochulski, P., Janzen, K., Labiuk, S., Gorin, J., and Berg, R. (2014). “08B1-1: an automated beamline for macromolecular crystallography experiments at the Canadian Light Source,” J. Synchrotron Rad. 21, 633637.
Fӧrster, A., Kreusler, H. U., and Fuchs, J. (1985). “Die kristallinen Phasen der Alkalitrimolybdate,” Z. Naturforsch. 40b, 11391148.
Garner, C. D. (1994). “The Chemical Nature of the Molybdenum Centres in Enzymes,” in Molybdenum: An Outline of its Chemistry and Uses, edited by Braithwaite, E. R. and Haber, J. (Elsevier, Amsterdam), pp. 403418.
Gatti, C., Saunders, V. R., and Roetti, C. (1994). “Crystal-field effects on the topological properties of the electron-density in molecular crystals – the case of urea,” J. Chem. Phys. 101, 1068610696.
Green, M. L. H. (1994). “An Introduction to the Chemistry of Molybdenum,” in Molybdenum: An Outline of its Chemistry and Uses, edited by Braithwaite, E. R. and Haber, J. (Elsevier, Amsterdam), pp. 95145.
Haber, J. (1994). “Molybdenum Compounds in Heterogeneous Catalysis,” in Molybdenum: An Outline of its Chemistry and Uses, edited by Braithwaite, E. R. and Haber, J. (Elsevier, Amsterdam), pp. 477617.
Hanwell, M. D., Curtis, D. E., Lonie, D. C., Vandermeersch, T., Zurek, E., and Hutchison, G. R. (2012). “Avogadro: an advanced semantic chemical editor, visualization, and analysis platform,” J. Cheminform. 4, 17.
Hellenbrandt, M. (2004). “The inorganic crystal structure database (ICSD) – present and future,” Crystallogr. Rev. 10, 1722.
ICDD (2015). PDF-4+ 2015 (Database), edited by Dr. Kabekkodu, Soorya, International Centre for Diffraction Data, Newtown Square, PA, USA.
Kaduk, J. A. (2007). “Chemical reasonableness in Rietveld analysis: inorganics,” Powder Diffr. 22, 268278.
Larson, A. C. and Von Dreele, R. B. (2004). General Structure Analysis System (GSAS) (Report No. LAUR 86-748). Los Alamos, NM: Los Alamos National Laboratory.
Lasheen, T. A., El-Almady, M. E., Haasib, H. B., and Helal, A. S. (2015). “Molybdenum metallurgy review: hydrometallurgical routes to recovery of molybdenum from ores and mineral raw materials,” Miner. Proc. Extract. Metall. Rev. 36, 145173.
Lasocha, W., Jansen, J., and Schenk, H. (1995). “Crystal structure of ammonium trimolybdate monohydrate (NH4)2Mo3O10·H2O by powder diffraction method,” J. Solid State Chem. 116, 422426.
Laugier, J. and Bochu, B. (2000). “LMGP-Suite Suite of Programs for the interpretation of X-ray Experiments,” ENSP/Laboratoire des Matériaux et du Génie Physique, BP 46. 38042 Saint Martin d'Hères, France. and
Momma, K., and Izumi, F. (2011). “VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data,” J. Appl. Crystallogr. 44, 12721276.
National Research Council (2009). Medical Isotope Production Without Highly Enriched Uranium (National Academies Press, Washington).
O'Boyle, N., Banck, M., James, C. A., Morley, C., Vandermeersch, T., and Hutchison, G. R. (2011). “Open babel: an open chemical toolbox,” J. Chem. Inf., 114. doi: 10.1186/1758-2946-3-33.
Range, K.-J. and Fässler, A. (1990). “Diammonium trimolybdate(VI), (NH4)2Mo3O10 ,” Acta Crystallogr. C46, 488489.
Roggan, S. and Limberg, C. (2006). “Molecular molybdenum/bismuth compounds,” Inorg. Chim. Acta 359, 46984722.
Sasaki, S. (1989). Numerical Tables of Anomalous Scattering Factors Calculated by the Cromer and Lieberman's Method (KEK Report 88-14).
Schwarz, G., Mendel, R. R., and Ribbe, M. W. (2009). “Molybdenum cofactors, enzymes and pathways,” Nature 460, 839847.
Seleborg, M. (1966). “The crystal structure of dipotassium trimolybdate,” Acta Chem. Scand. 20, 21952201.
Sławiński, W. A., Fjellvåg, Ø., Ruud, A., and Fjellvåg, H. (2016). “A novel polytype – the stacking fault based γ-MoO3 nanobelts,” Acta Cryst. B72, 201208.
Tkac, P. and Vandergrift, G. F. (2016). “Recycling of enriched Mo targets for economic production of 99Mo/99mTc medical isotope without use of enriched uranium,” J. Radioanal. Nucl. Chem. 308, 205212.
Toby, B. H. (2001). “EXPGUI, a graphical user interface for GSAS,” J. Appl. Crystallogr. 34, 210213.
Toby, B. H. and Von Dreele, R. B. (2013). “GSAS II: the genesis of a modern open-source all-purpose crystallography software package,” J. Appl. Crystallogr. 46, 544549.
Van Noorden, R. (2013). “The medical testing crisis,” Nature 504, 202204.
Xu, Y., An, L. H., and Koh, L. L. (1996). “Investigations into the engineering of inorganic/organic solids: hydrothermal synthesis and structure characterization of one-dimensional molybdenum oxide polymers,” Chem. Mater. 8, 814818.
Zaman, S. and Smith, K. J. (2012). “A review of molybdenum catalysts for synthesis gas conversion to alcohols: catalysts, mechanisms and kinetics,” Catal. Rev. Sci. Eng. 54, 41132.


Type Description Title
Supplementary materials

Reid supplementary material
Reid supplementary material

 Unknown (759 KB)
759 KB

The crystal structure of Na(NH4)Mo3O10·H2O

  • Joel W. Reid (a1), James A. Kaduk (a2) and Jeremy A. Olson (a3)


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed.