Materials Data on NdNb3O9 by Materials Project

Abstract

NdNb3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first 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 2.45–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.88 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Nb–O bond distances ranging from 1.89–2.16 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–28°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Nb–O bond distances ranging from 1.93–2.10 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–32°. There are a spread of Nb–O bond distances ranging from 1.89–2.15 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nd3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Nd3+ and two Nb5+ atoms to form distorted edge-sharing ONd2Nb2 tetrahedra. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Nd3+ and two Nb5+ atoms to form distorted edge-sharing ONd2Nb2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Nb5+ atoms.