DOI: 10.17188/1748927
title: Materials Data on Li4NbCr(TeO6)2 by Materials Project

description: Li4NbCr(TeO6)2 is pyrite-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 1.94–2.51 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 1.95–2.47 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 1.99–2.33 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 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 2.00–2.07 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Te–O bond distances ranging from 1.91–2.00 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te5+ atom. 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 3-coordinate geometry to one Li1+, one Nb5+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like 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 Nb5+, and one Te5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and one Te5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form a mixture of distorted corner and edge-sharing OLi2CrTe tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, 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 corner and edge-sharing OLi2CrTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one Te5+ atom.