DOI: 10.17188/1269168
title: Materials Data on NaLi2(RuO2)6 by Materials Project

description: NaLi2(RuO2)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.55 Å) and four longer (2.57 Å) Na–O bond lengths. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with twelve RuO6 octahedra, edges with three RuO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–68°. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. There are three inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with four equivalent RuO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with four equivalent RuO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. In the third Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with four equivalent RuO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form distorted OLi2Ru3 trigonal bipyramids that share corners with four OLi2Ru3 trigonal bipyramids, corners with seven ONaRu3 trigonal pyramids, edges with six OLi2Ru3 trigonal bipyramids, and an edgeedge with one ONaRu3 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form distorted OLi2Ru3 trigonal bipyramids that share corners with four OLi2Ru3 trigonal bipyramids, corners with seven ONaRu3 trigonal pyramids, edges with six OLi2Ru3 trigonal bipyramids, and an edgeedge with one ONaRu3 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form distorted OLi2Ru3 trigonal bipyramids that share corners with four OLi2Ru3 trigonal bipyramids, corners with seven ONaRu3 trigonal pyramids, edges with six OLi2Ru3 trigonal bipyramids, and an edgeedge with one ONaRu3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Na1+ and three Ru+3.50+ atoms to form distorted ONaRu3 trigonal pyramids that share corners with seven OLi2Ru3 trigonal bipyramids, corners with seven ONaRu3 trigonal pyramids, an edgeedge with one OLi2Ru3 trigonal bipyramid, and edges with two ONaRu3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Ru+3.50+ atoms to form distorted ONaRu3 trigonal pyramids that share corners with seven OLi2Ru3 trigonal bipyramids, corners with seven ONaRu3 trigonal pyramids, an edgeedge with one OLi2Ru3 trigonal bipyramid, and edges with two ONaRu3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Ru+3.50+ atoms to form distorted ONaRu3 trigonal pyramids that share corners with seven OLi2Ru3 trigonal bipyramids, corners with seven ONaRu3 trigonal pyramids, an edgeedge with one OLi2Ru3 trigonal bipyramid, and edges with two ONaRu3 trigonal pyramids.