Materials Data on Na3Nd2(NO3)9 by Materials Project

Abstract

Na3Nd2(NO3)9 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.03 Å. Nd3+ is bonded to twelve O2- atoms to form distorted corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.78 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.29 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one N5+ atom.