Results for “Li-N-Ru” | Engineering Papers

DOE OSTI2020

Materials Data on LiRuN by Materials Project

LiRuN is Rutile-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. There are two shorter (2.09 Å) and one longer (2.13 Å) Li–N bond lengths. Ru2+ is bonded in a distorted trigonal planar geometry to three equivalent N3- atoms. There is one shorter (1.93 Å) and two longer (2.00 Å) Ru–N bond length. N3- is bonded to three equivalent Li1+ and three equivalent Ru2+ atoms to form a mixture of edge and corner-sharing NLi3Ru3 octahedra. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li6RuN4 by Materials Project

Li6RuN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent RuN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.21 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent RuN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one RuN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.10 Å) and two longer (2.15 Å) Li–N bond lengths. Ru6+ is bonded to four equivalent N3- atoms to form RuN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Ru–N bond lengths are 1.89 Å. N3- is bonded to six Li1+ and one Ru6+ atom to form a mixture of distorted edge and corner-sharing NLi6Ru pentagonal bipyramids.

36 MATERIALS SCIENCE↗