Li2ZrTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. Te(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Zr(1), and one Te(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Zr(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2ZrTe trigonal pyramids.
Li2ZrTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Li(1)-O(1) bond lengths are 2.04 Å. All Li(1)-O(2) bond lengths are 2.44 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Li(2)-O(1) bond lengths are 2.33 Å. All Li(2)-O(2) bond lengths are 2.03 Å. Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. All Zr(1)-O(1) bond lengths are 2.16 Å. All Zr(1)-O(2) bond lengths are 2.08 Å. Te(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. All Te(1)-O(1) bond lengths are 1.93 Å. All Te(1)-O(2) bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Zr(1), and one Te(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Zr(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2ZrTe trigonal pyramids.