Materials Data on Nd12C6I17 by Materials Project

Abstract

Nd12(C2)3I17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to one C+3.17- and five I1- atoms to form distorted NdCI5 octahedra that share corners with two NdCI5 octahedra, edges with two equivalent NdC4I4 hexagonal bipyramids, and edges with two NdCI5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Nd–C bond length is 2.33 Å. There are a spread of Nd–I bond distances ranging from 3.14–3.39 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four C+3.17- and four I1- atoms. There are a spread of Nd–C bond distances ranging from 2.69–2.86 Å. There are a spread of Nd–I bond distances ranging from 3.28–3.33 Å. In the third Nd3+ site, Nd3+ is bonded to four C+3.17- and four I1- atoms to form distorted NdC4I4 hexagonal bipyramids that share a cornercorner with one NdC4I4 hexagonal bipyramid, an edgeedge with one NdC4I4 hexagonal bipyramid, edges with four NdCI5 octahedra, and a faceface with one NdC2I4 octahedra. There are a spread of Nd–C bond distances ranging from 2.66–2.88 Å. There are a spread of Nd–I bond distances ranging from 3.15–3.74 Å. In the fourth Nd3+ site, Nd3+ is bonded to two C+3.17- and four I1- atoms to form distorted NdC2I4 octahedra that share a cornercorner with one NdCI5 octahedra, edges with two NdCI5 octahedra, and a faceface with one NdC4I4 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 73°. There are one shorter (2.54 Å) and one longer (2.57 Å) Nd–C bond lengths. There are a spread of Nd–I bond distances ranging from 3.04–3.23 Å. In the fifth Nd3+ site, Nd3+ is bonded to one C+3.17- and five I1- atoms to form distorted NdCI5 octahedra that share corners with two NdC2I4 octahedra, edges with two equivalent NdC4I4 hexagonal bipyramids, and an edgeedge with one NdC2I4 octahedra. The corner-sharing octahedra tilt angles range from 2–73°. The Nd–C bond length is 2.31 Å. There are a spread of Nd–I bond distances ranging from 3.16–3.43 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to three C+3.17- and four I1- atoms. There are one shorter (2.37 Å) and two longer (2.71 Å) Nd–C bond lengths. There are a spread of Nd–I bond distances ranging from 3.22–3.43 Å. There are three inequivalent C+3.17- sites. In the first C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Nd3+ and one C+3.17- atom. The C–C bond length is 1.39 Å. In the second C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Nd3+ and one C+3.17- atom. The C–C bond length is 1.40 Å. In the third C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Nd3+ and one C+3.17- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Nd3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to four Nd3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three 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 three Nd3+ atoms. In the eighth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to three Nd3+ atoms.