Diverse high-pressure chemistry in Y-NH 3 BH 3 and Y–paraffin oil systems

Abstract

The yttrium-hydrogen system has gained attention because of near-ambient temperature superconductivity reports in yttrium hydrides at high pressures. We conducted a study using synchrotron single-crystal x-ray diffraction (SCXRD) at 87 to 171 GPa, resulting in the discovery of known (two YH 3 phases) and five previously unknown yttrium hydrides. These were synthesized in diamond anvil cells by laser heating yttrium with hydrogen-rich precursors—ammonia borane or paraffin oil. The arrangements of yttrium atoms in the crystal structures of new phases were determined on the basis of SCXRD, and the hydrogen content estimations based on empirical relations and ab initio calculations revealed the following compounds: Y 3 H 11 , Y 2 H 9 , Y 4 H 23 , Y 13 H 75 , and Y 4 H 25 . The study also uncovered a carbide (YC 2 ) and two yttrium allotropes. Complex phase diversity, variable hydrogen content in yttrium hydrides, and their metallic nature, as revealed by ab initio calculations, underline the challenges in identifying superconducting phases and understanding electronic transitions in high-pressure synthesized materials.