Materials Data on Dy12C6I17 by Materials Project

Abstract

Dy12(C2)3I17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to four C+3.17- and four I1- atoms to form distorted DyC4I4 hexagonal bipyramids that share a cornercorner with one DyC4I4 hexagonal bipyramid, an edgeedge with one DyC4I4 hexagonal bipyramid, edges with four DyCI5 octahedra, and a faceface with one DyC2I4 octahedra. There are a spread of Dy–C bond distances ranging from 2.53–2.79 Å. There are a spread of Dy–I bond distances ranging from 3.05–3.69 Å. In the second Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to three C+3.17- and four I1- atoms. There are a spread of Dy–C bond distances ranging from 2.26–2.59 Å. There are a spread of Dy–I bond distances ranging from 3.11–3.38 Å. In the third Dy3+ site, Dy3+ is bonded to one C+3.17- and five I1- atoms to form distorted DyCI5 octahedra that share corners with two DyCI5 octahedra, edges with two equivalent DyC4I4 hexagonal bipyramids, and edges with two DyCI5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Dy–C bond length is 2.21 Å. There are a spread of Dy–I bond distances ranging from 3.04–3.33 Å. In the fourth Dy3+ site, Dy3+ is bonded to two C+3.17- and four I1- atoms to form distorted DyC2I4 octahedra that share a cornercorner with one DyCI5 octahedra, edges with two DyCI5 octahedra, and a faceface with one DyC4I4 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are one shorter (2.41 Å) and one longer (2.44 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 2.93–3.13 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to four C+3.17- and four I1- atoms. There are a spread of Dy–C bond distances ranging from 2.55–2.75 Å. There are a spread of Dy–I bond distances ranging from 3.20–3.25 Å. In the sixth Dy3+ site, Dy3+ is bonded to one C+3.17- and five I1- atoms to form distorted DyCI5 octahedra that share corners with two DyCI5 octahedra, edges with two equivalent DyC4I4 hexagonal bipyramids, and an edgeedge with one DyC2I4 octahedra. The corner-sharing octahedra tilt angles range from 2–71°. The Dy–C bond length is 2.19 Å. There are a spread of Dy–I bond distances ranging from 3.05–3.37 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 Dy3+ and one C+3.17- atom. The C–C bond length is 1.41 Å. In the second C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.17- atom. The C–C bond length is 1.43 Å. In the third C+3.17- site, C+3.17- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.17- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Dy3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the eighth I1- site, I1- is bonded in a distorted linear geometry to four Dy3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms.