Materials Data on Dy2CI3 by Materials Project

Abstract

Dy2CI3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to three C3- and four I1- atoms. There are a spread of Dy–C bond distances ranging from 2.27–2.61 Å. There are a spread of Dy–I bond distances ranging from 3.11–3.31 Å. In the second Dy3+ site, Dy3+ is bonded to three C3- and four I1- atoms to form distorted DyC3I4 pentagonal bipyramids that share a cornercorner with one DyCI5 octahedra, a cornercorner with one CDy4C square pyramid, edges with two equivalent DyCI5 octahedra, and an edgeedge with one DyC3I4 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.50 Å) and one longer (2.63 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 3.13–3.40 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent C3- and five I1- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 3.10–3.62 Å. In the fourth Dy3+ site, Dy3+ is bonded to one C3- and five I1- atoms to form a mixture of distorted edge and corner-sharing DyCI5 octahedra. The Dy–C bond length is 2.23 Å. There are a spread of Dy–I bond distances ranging from 3.07–3.23 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. The C–C bond length is 1.42 Å. In the second C3- site, C3- is bonded to four Dy3+ and one C3- atom to form distorted CDy4C square pyramids that share a cornercorner with one DyC3I4 pentagonal bipyramid and an edgeedge with one CDy4C square pyramid. The C–C bond length is 1.44 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to three Dy3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms.