An Atomistic Understanding of the Unusual Thermal Behavior of the Molecular Oxide Tc2O7

Authors

Daniel S. Mast, University of Nevada, Las VegasFollow
Keith V. Lawler, University of Nevada, Las VegasFollow
Bradley C. Childs, University of Nevada, Las Vegas
Kenneth R. Czerwinski, University of Nevada, Las VegasFollow
Alfred P. Sattelberger, University of Nevada Las Vegas, Las Vegas
Frederic Poineau, University of Nevada, Las VegasFollow
Paul M. Forster, University of Nevada, Las VegasFollow

Document Type

Article

Publication Date

4-22-2019

Publication Title

Inorganic Chemistry

Volume

58

Issue

9

First page number:

5468

Last page number:

5475

Abstract

The thermal behavior of Tc2O7 has been investigated by single-crystal X-ray diffraction of the solid state over a range of 80–280 K and by ab initio molecular dynamics (MD) simulations. The thermal expansion coefficient of the solid was experimentally determined to be 189 × 10–6 Å3 K–1 at 280 K. The simulations accurately reproduce the experimentally determined crystal structures and thermal expansion within a few percent. The experimental melting point and vapor pressure for Tc2O7 are unusually high and low, respectively, in comparison to similar molecular solids. Through investigating the structure and the motion of the solid across a range of temperatures, we provide insights into the thermal behavior of Tc2O7.

Disciplines

Inorganic Chemistry | Thermodynamics

Language

English

Repository Citation

Mast, D. S., Lawler, K. V., Childs, B. C., Czerwinski, K. R., Sattelberger, A. P., Poineau, F., Forster, P. M. (2019). An Atomistic Understanding of the Unusual Thermal Behavior of the Molecular Oxide Tc2O7. Inorganic Chemistry, 58(9), 5468-5475.
http://dx.doi.org/10.1021/acs.inorgchem.8b02368