DOI: 10.17188/1725023
title: Materials Data on LiMn2TeO6 by Materials Project

description: LiMn2TeO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 1.95–2.58 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. There are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Mn–O bond distances ranging from 2.10–2.42 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.33 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.30 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 MnO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–52°. 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 in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one Te6+ atom to form distorted corner-sharing OLiMn2Te trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.50+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Mn+2.50+, and one Te6+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one Te6+ atom to form distorted corner-sharing OLiMn2Te trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one Te6+ atom.