Lattice Energy and Heat of Formation of Elpasolite Type K2NaScF6 and K2NaGaF6

Marx, V.

doi:10.1002/(sici)1521-3951(200008)220:2<805::aid-pssb805>3.0.co;2-n

phys. stat. sol. (b)

2000

DOI: 10.1002/(sici)1521-3951(200008)220:2<805::aid-pssb805>3.0.co;2-n

|View full text |Cite

Lattice Energy and Heat of Formation of Elpasolite Type K2NaScF6 and K2NaGaF6

V. Marx¹

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2005

2012

Publication Types

Select...

Article3

Relationship

Self Cite0

Independent3

Authors

Journals

Cited by 3 publications

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Simple Route to Lattice Energies in the Presence of Complex Ions

Glasser

2012

Inorg. Chem.

View full text Add to dashboard Cite

Lattice energies for ionic materials which separate into independent gaseous ions can be calculated by standard Born-Haber-Fajans thermochemical cycle procedures, based on the energies of formation of those ions. However, if complex ions (such as sulfates) occur in the material, then a sophisticated calculation procedure must be invoked which requires allocation of the total ion charge among the atom components of the complex ion and evaluation of the attractive and repulsive energy terms. If, instead, the total ion charge is allocated to the central atom of the complex ion (with zero charge on the coordinated atoms), to create a "condensed charge ion" (having zero self-energy), then a straightforward calculation of the electrostatic (Madelung) energy, E(M)', correlates well with published lattice energies: U(POT)/kJ mol(-1) = 0.963E(M)', with a correlation coefficient, R(2) = 0.976. E(M)' is here termed the "condensed charge" electrostatic (Madelung) energy. Thus, using the condensed charge ion model, we observe that a roughly constant proportion (∼96%) of the corresponding lattice energy arises from the electrostatic interaction terms. The above equation permits ready evaluation of lattice energies for ionic crystal structures containing complex ions, without the necessity to estimate any of the problematic nonelectrostatic interaction terms. A commentary by Prof. H. D. B. Jenkins substantiating this analysis is appended.

show abstract

Simple Route to Lattice Energies in the Presence of Complex Ions

Glasser

2012

Inorg. Chem.

View full text Add to dashboard Cite

show abstract

On the theory of interaction potentials in ionic crystals

Acevedo¹,

Soto-Bubert

2008

J. Phys.: Conf. Ser.

View full text Add to dashboard Cite

Abstract. The aim of this research work is to report a more comprehensive and detailed study of both, the intermolecular and intramolecular potencial functions with reference to the various families of the elpasolite type crystals. The cohesive energy has been thought as a sum of three terms; the long range (Coulombic), the Born and the van der Waals contributions to the total energy. The Born-Mayer-Buckingham potential 1 has been employed in all of these current studies and a number of convergence tests are analyzed from a formal viewpoint. Our work has been focused to the following systems: theoretical models have been analyzed and several computing simulations have been undertaken to estimate the reticular energies and the corresponding heat of formation for these crystals. To achieve this goal, a Born-Haber thermodynamic cycle has been introduced in our model. It is shown that the calculated energy values are reasonable and follow the expected trend along the lanthanide series in the periodic chart. We also discuss the advantages and disadvantages of the current and proposed generalized model. The most likely sources for improvement are discussed in detail. New convergence tests as well as some master equations have been introduced to study the various diagonal contributions to the total energy.

show abstract

Geochemical applications of the simple salt approximation to the lattice energies of complex materials

Yoder

2005

American Mineralogist

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Lattice Energy and Heat of Formation of Elpasolite Type K2NaScF6 and K2NaGaF6

Cited by 3 publications

References 13 publications

Simple Route to Lattice Energies in the Presence of Complex Ions

Simple Route to Lattice Energies in the Presence of Complex Ions

On the theory of interaction potentials in ionic crystals

Geochemical applications of the simple salt approximation to the lattice energies of complex materials

Contact Info

Product

Resources

About