DOI: 10.17188/1283353
title: Materials Data on Li4Nd3SbTeO12 by Materials Project

description: Li4Nd3SbTeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Li–O bond distances ranging from 1.82–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Li–O bond distances ranging from 1.82–2.08 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.62 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Li–O bond distances ranging from 1.83–2.11 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Li–O bond distances ranging from 1.84–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Li–O bond distances ranging from 1.85–1.94 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.46 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.25 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.54 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.44 Å. There are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.71 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.67 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.66 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.70 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.80 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.95 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–3.00 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.92 Å. In the ninth Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.63 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.89 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.79 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–3.01 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five LiO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.95–2.02 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LiO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five LiO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five LiO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Nd3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Nd3+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two Nd3+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Nd3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, two Nd3+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Nd3+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two Nd3+, and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Nd3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Te6+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Sb5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Nd3+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Nd3+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two Nd3+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Nd3+, and one Sb5+ atom. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two Nd3+, and one Sb5+ atom to form distorted corner-sharing OLiNd2Sb tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Te6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Nd3+, and one Sb5+ atom. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two Nd3+, and one Sb5+ atom to form distorted corner-sharing OLiNd2Sb tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Nd3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLiNd2Sb tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Sb5+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two Nd3+, and one Te6+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Nd3+, and one Sb5+ atom. In the thirty-third O2- site, O2- is bonded to one Li1+, two Nd3+, and one Sb5+ atom to form distorted corner-sharing OLiNd2Sb tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Sb5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nd3+, and one Te6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two Nd3+, and one Sb5+ atom. In the thirty-seventh O2- site, O2-