DOI: 10.17188/1692815
title: Materials Data on PrNb3O9 by Materials Project

description: PrNb3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.51–2.92 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 12–26°. There are a spread of Nb–O bond distances ranging from 1.99–2.02 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 1–26°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 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 1–28°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 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 12–30°. There are a spread of Nb–O bond distances ranging from 1.92–2.12 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 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 7–28°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Pr3+ and two Nb5+ atoms to form distorted edge-sharing OPr2Nb2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Pr3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Nb5+ atoms.