Materials Data on LaNb7O19 by Materials Project

Abstract

LaNb7O19 crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.69 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.09 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.51 Å. In the third Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.05 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. 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 trigonal planar geometry to three equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.