Materials Data on Nd3Ti4O12 by Materials Project

Abstract

Nd3Ti4O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd+2.67+ sites. In the first Nd+2.67+ site, Nd+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. In the second Nd+2.67+ site, Nd+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.56 Å. In the third Nd+2.67+ site, Nd+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.35 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd+2.67+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.67+ and two equivalent Ti4+ atoms.