Materials Data on NaNd4I7N2 by Materials Project

Abstract

NaNd4N2I7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.07–3.48 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Nd–N bond lengths are 2.32 Å. There are a spread of Nd–I bond distances ranging from 3.13–3.41 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Nd–N bond lengths are 2.34 Å. There are a spread of Nd–I bond distances ranging from 3.21–3.74 Å. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Nd–N bond lengths are 2.31 Å. There are a spread of Nd–I bond distances ranging from 3.16–3.43 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Nd–N bond lengths. There are a spread of Nd–I bond distances ranging from 3.22–3.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nd3+ atoms to form edge-sharing NNd4 tetrahedra. In the second N3- site, N3- is bonded to four Nd3+ atoms to form edge-sharing NNd4 tetrahedra. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Nd3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Nd3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Nd3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Nd3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Nd3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Nd3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and three Nd3+ atoms.