Materials Data on Li4CrBi(TeO6)2 by Materials Project

Abstract

Li4CrBi(TeO6)2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.68 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent BiO6 octahedra, edges with three TeO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.49 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–66°. There are a spread of Cr–O bond distances ranging from 2.00–2.12 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Bi–O bond distances ranging from 2.09–2.18 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent BiO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te6+ atom to form distorted corner-sharing OLi2CrTe trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr5+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr5+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one Te6+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Bi3+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2BiTe tetrahedra. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te6+ atom to form distorted OLi2CrTe tetrahedra that share a cornercorner with one OLi2BiTe tetrahedra, corners with two equivalent OLi2CrTe trigonal pyramids, and an edgeedge with one OLi2BiTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te6+ atom.