Materials Data on NdReMoO8 by Materials Project

Abstract

NdMoReO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.75 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one Re7+ atom.