Materials Data on LiBi4O7 by Materials Project

Abstract

LiBi4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.14 Å) Li–O bond lengths. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO7 pentagonal bipyramid, an edgeedge with one BiO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.30–2.46 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.88 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.86 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Bi–O bond distances ranging from 2.29–2.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Bi+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Bi+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Bi+3.25+ atoms. In the fourth O2- site, O2- is bonded to four Bi+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.25+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.25+ atoms. In the seventh O2- site, O2- is bonded to four Bi+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.