Materials Data on Nd3Re2O9 by Materials Project

Abstract

Nd3Re2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.95 Å. In the second 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 2.42–2.67 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.81 Å. There are two inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.93–1.95 Å. In the second Re+4.50+ site, Re+4.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.93–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ and one Re+4.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Re+4.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Re+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Re+4.50+ atom. In the fifth O2- site, O2- is bonded to three Nd3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Re tetrahedra. In the sixth O2- site, O2- is bonded to three Nd3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Re tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Re+4.50+ atom. In the eighth O2- site, O2- is bonded to three Nd3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Re tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Re+4.50+ atoms.