Materials Data on Pr2Nb11O30 by Materials Project

Abstract

Pr2Nb11O30 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.66 Å. There are three inequivalent Nb+4.91+ sites. In the first Nb+4.91+ site, Nb+4.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.48 Å. In the second Nb+4.91+ site, Nb+4.91+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.53 Å. In the third Nb+4.91+ site, Nb+4.91+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.08 Å) Nb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Nb+4.91+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Nb+4.91+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Nb+4.91+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb+4.91+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.91+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Nb+4.91+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb+4.91+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb+4.91+ atoms.