Materials Data on Nd6I8O45 by Materials Project

Abstract

Nd6O45I8 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two Nd6O45I8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.71 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.20–2.69 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.29–3.03 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded to three Nd and one I atom to form distorted ONd3I trigonal pyramids that share a cornercorner with one ONd3I trigonal pyramid, an edgeedge with one ONd3I trigonal pyramid, and a faceface with one ONd6 octahedra. The O–I bond length is 1.89 Å. In the second O site, O is bonded in a trigonal planar geometry to one Nd and two equivalent I atoms. Both O–I bond lengths are 2.07 Å. In the third O site, O is bonded in a water-like geometry to one O and one I atom. The O–O bond length is 1.26 Å. The O–I bond length is 2.50 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.91 Å. In the fifth O site, O is bonded in a water-like geometry to one Nd and one I atom. The O–I bond length is 1.88 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.89 Å. In the seventh O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.87 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.90 Å. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two I atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) O–I bond lengths. In the thirteenth O site, O is bonded to six Nd atoms to form face-sharing ONd6 octahedra. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. There are three inequivalent I sites. In the first I site, I is bonded to six O atoms to form distorted edge-sharing IO6 octahedra. In the second I site, I is bonded in a T-shaped geometry to three O atoms. In the third I site, I is bonded in a trigonal bipyramidal geometry to five O atoms.