Materials Data on CeNb3O9 by Materials Project

Abstract

CeNb3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.85 Å. In the second Ce3+ site, Ce3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.91 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–34°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 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 6–29°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 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 8–28°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 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 2–31°. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–34°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Ce3+ and two Nb5+ atoms to form distorted edge-sharing OCe2Nb2 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ce3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Ce3+ and two Nb5+ atoms to form distorted edge-sharing OCe2Nb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ce3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Ce3+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.