Materials Data on Li3Y3ZrO8 by Materials Project

Li3Y3ZrO8 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.27 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are four shorter (2.23 Å) and two longer (2.35 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent ZrO6 octahedra and edges with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Y–O bond lengths are 2.29 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent YO6 octahedra and edges with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.14 Å) and two longer (2.19 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Y3+, and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OLi2Y2Zr square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Y3+ atoms to form a mixture of edge and corner-sharing OLi2Y3 square pyramids.