High-PressureYttrium Borate <i>oC</i>20-YBO₃ and Yttrium Orthocarbonate <i>hR</i>39‑Y₃(CO₄)₂ Synthesizedat Megabar Pressures

Two novel ternary compounds, yttrium borate <i>oC</i>20-YBO₃ and yttrium orthocarbonate <i>hR</i>39-Y₃(CO₄)₂, were synthesized at 90 and 120 GPa upon heating to about 3500 K in a laser-heated diamond anvil cell. Their crystal structures were solved and refined using <i>in situ</i> high-pressure synchrotron single-crystal X-ray diffraction. The crystal structure of <i>oC</i>20-YBO₃ features previously unobserved infinite unbranched zigzag chains of corner-sharing BO₄ tetrahedra. The compound <i>hR</i>39-Y₃(CO₄)₂ consists of isolated [CO₄]^4– orthocarbonate anions and represents the first rare-earth orthocarbonate. Density functional theory calculations reproduce the structures of the new compounds and provide further insight into their stability and physical properties. Our results enrich the chemistry of metal borates and carbonates.