1 research outputs found
Prediction and Synthesis of a Non-Zintl Silicon Clathrate
We
use computational high-throughput techniques to study the thermodynamic
stability of ternary type I Si clathrates. Two strategies to stabilize
the structures are investigated: through endohedral doping of the
2<i>a</i> and 6<i>d</i> Wyckoff positions (located
at the center of the small and large cages, respectively) and by substituting
the Si 6<i>c</i> positions. Our results agree with the overwhelming
majority of experimental results and predict a series of unknown clathrate
phases. Many of the stable phases can be explained by the simple Zintl–Klemm
rule, but some are unexpected. We then successfully synthesize one
of the latter compounds, a new type I silicon clathrate containing
Ba (inside the cages) and Be (in the 6<i>c</i> position).
These results prove the predictive power and reliability of our strategy
and motivate the use of high-throughput screening of materials properties
for the accelerated discovery of new clathrate phases