Materials Data on Nd3NCl6 by Materials Project

Abstract

Nd3NCl6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Nd–N bond length is 2.26 Å. There are a spread of Nd–Cl bond distances ranging from 2.79–3.15 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3- and six Cl1- atoms. The Nd–N bond length is 2.32 Å. There are a spread of Nd–Cl bond distances ranging from 2.80–3.02 Å. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. Both Nd–N bond lengths are 2.38 Å. There are a spread of Nd–Cl bond distances ranging from 2.78–3.23 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with three equivalent ClNd4 tetrahedra, an edgeedge with one NNd4 tetrahedra, and an edgeedge with one ClNd4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Nd3+ atoms. In the sixth Cl1- site, Cl1- is bonded to four Nd3+ atoms to form distorted ClNd4 tetrahedra that share corners with three equivalent NNd4 tetrahedra, an edgeedge with one NNd4 tetrahedra, and an edgeedge with one ClNd4 tetrahedra.