Extended Data Fig. 11: Distorted structures predicted by DFT.
From: RETRACTED ARTICLE: Evidence of near-ambient superconductivity in a N-doped lutetium hydride
a, The distortions to the octahedral hydrogens observed by substituting a N atom for a tetrahedral atom in a single unit cell of \(Fm\bar{3}m\) LuH3. b, The Pmnm LuH3 structure found by perturbing the cubic \(Fm\bar{3}m\) unit cell of LuH3, which suggests possible light-atom positions in phase III. c, The lattice distortions from substituting a N into a tetrahedral interstice in a 2 × 2 × 2 supercell of the rhombohedral primitive of LuH3. d, The lattice distortions from substituting a N into an octahedral interstice in a 2 × 2 × 2 supercell of the rhombohedral primitive of LuH3. The lutetium atoms are green, the nitrogen atoms are lavender and the hydrogen atoms in octahedral interstitial sites are white and those in tetrahedral interstitial sites are pink. In b, there is no distinction made between the hydrogen atom sites, so they are all white.
