Materials Data on LiReO4 by Materials Project

Abstract

LiReO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five ReO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six ReO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.07–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six ReO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with five LiO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with four LiO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the third Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three LiO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–52°. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Re7+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Re7+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one Re7+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom.