DOI: 10.17188/1284840
title: Materials Data on Li7Zr3Nb(TeO6)4 by Materials Project

description: Li7Zr3Nb(TeO6)4 is Marcasite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen 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 2.05–2.39 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 2.04–2.38 Å. In the third 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 2.03–2.60 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 2.04–2.38 Å. In the fifth 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 1.99–2.54 Å. In the sixth 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 2.03–2.38 Å. In the seventh 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 1.99–2.54 Å. In the eighth 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 2.04–2.38 Å. In the ninth 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 1.99–2.54 Å. In the tenth 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 2.04–2.40 Å. In the eleventh 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 1.99–2.55 Å. In the twelfth 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 2.03–2.41 Å. In the thirteenth 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 2.01–2.57 Å. In the fourteenth 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 1.99–2.39 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Zr–O bond distances ranging from 2.09–2.14 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Zr–O bond distances ranging from 2.03–2.16 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, 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 24–40°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. In the second Nb5+ site, 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 29–39°. There are a spread of Nb–O bond distances ranging from 1.93–2.10 Å. There are eight inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Te–O bond distances ranging from 1.92–1.98 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Te–O bond distances ranging from 1.93–1.97 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is three shorter (1.93 Å) and three longer (1.96 Å) Te–O bond length. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Te–O bond distances ranging from 1.93–1.96 Å. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is three shorter (1.93 Å) and three longer (1.96 Å) Te–O bond length. In the sixth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Te–O bond distances ranging from 1.93–1.96 Å. In the seventh Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. In the eighth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the third O2- site, O2- is bonded to two Li1+, one Nb5+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2NbTe tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form distorted OLi2ZrTe tetrahedra that share corners with four OLi2NbTe tetrahedra and edges with two OLi2ZrTe tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the fifteenth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the twentieth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the twenty-first O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the twenty-sixth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the thirtieth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the thirty-second O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the thirty-third O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2ZrTe tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom. In the thirty-eighth O2- site, O2- is bonded to two Li1+, one Zr4+, and one Te6+ atom to form distorted corner-sharing OLi2ZrTe tetrahedra. In the thirty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Zr4+, and one Te6+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb