Materials Data on LaNbTeO6 by Materials Project
LaTeNbO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight O2- atoms to form distorted LaO8 hexagonal bipyramids that share edges with two equivalent LaO8 hexagonal bipyramids and an edgeedge with one NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.47–2.64 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.62 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share an edgeedge with one LaO8 hexagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.82–2.34 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.45 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.82 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two equivalent Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Nb5+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Nb5+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms.