Materials Data on Nd4Re2O11 by Materials Project

Abstract

Nd4Re2O11 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.57 Å. In the second 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 2.34–2.85 Å. Re5+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.91–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded to three equivalent Nd3+ and one Re5+ atom to form a mixture of distorted edge and corner-sharing ONd3Re tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Re5+ atom. In the fourth O2- site, O2- is bonded to three Nd3+ and one Re5+ atom to form distorted ONd3Re tetrahedra that share corners with ten ONd3Re tetrahedra and edges with three ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with eight equivalent ONd3Re tetrahedra and edges with six ONd4 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with eight equivalent ONd3Re tetrahedra and edges with six ONd4 tetrahedra. In the seventh O2- site, O2- is bonded to three Nd3+ and one Re5+ atom to form a mixture of distorted edge and corner-sharing ONd3Re tetrahedra.