Materials Data on Nd4Re6O19 by Materials Project

Abstract

Nd4Re6O19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.56 Å. Re+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Re–O bond distances ranging from 1.99–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Re+4.33+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Nd3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two equivalent Re+4.33+ atoms.