Materials Data on Li4CrSb(TeO6)2 by Materials Project

Abstract

Li4CrSb(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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.50 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 1.95–2.42 Å. In the third 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 1.99–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.61 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Sb5+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OLi2SbTe tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form distorted corner-sharing OLi2CrTe tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb5+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb5+, and one Te5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb5+, and one Te5+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr5+, and one Te5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb5+, and one Te5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form a mixture of distorted edge and corner-sharing OLi2CrTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one Te5+ atom.