Reaction energetics and crystal structure of Li 4 BN 3 H 10 from first principles

Using density functional theory we examine the crystal structure and the finite-temperature thermodynamics of formation and dehydrogenation for the quaternary hydride Li4BN3H10. Two recent studies based on x-ray and neutron diffraction have reported three bcc crystal structures for this phase. While these structures possess identical space groups and… CONTINUE READING