Materials Data on Y4RuBr5 by Materials Project
Y4RuBr5 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Ru and five Br atoms to form distorted YRuBr5 octahedra that share a cornercorner with one YRu3Br3 octahedra and edges with eight YRuBr5 octahedra. The corner-sharing octahedral tilt angles are 13°. The Y–Ru bond length is 2.72 Å. There are a spread of Y–Br bond distances ranging from 2.93–3.20 Å. In the second Y site, Y is bonded to three equivalent Ru and three Br atoms to form a mixture of edge and corner-sharing YRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are two shorter (2.83 Å) and one longer (2.86 Å) Y–Ru bond lengths. There are one shorter (3.06 Å) and two longer (3.20 Å) Y–Br bond lengths. In the third Y site, Y is bonded to one Ru and five Br atoms to form distorted YRuBr5 octahedra that share corners with three YRu3Br3 octahedra and edges with eight YRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. The Y–Ru bond length is 2.69 Å. There are a spread of Y–Br bond distances ranging from 2.91–3.24 Å. Ru is bonded to six Y atoms to form edge-sharing RuY6 octahedra. There are four inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Y atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Y atoms. In the third Br site, Br is bonded in a distorted see-saw-like geometry to four Y atoms. In the fourth Br site, Br is bonded in a 3-coordinate geometry to three Y atoms.