Materials Data on Dy6Cl13 by Materials Project

Abstract

Dy6Cl13 is Baddeleyite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to seven Cl atoms to form a mixture of distorted corner and edge-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.69–2.88 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.71–2.93 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.64–3.08 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to three Dy atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Dy atoms. In the third Cl site, Cl is bonded to four equivalent Dy atoms to form a mixture of corner and edge-sharing ClDy4 tetrahedra. In the fourth Cl site, Cl is bonded to four Dy atoms to form a mixture of corner and edge-sharing ClDy4 tetrahedra. In the fifth Cl site, Cl is bonded in a trigonal planar geometry to three Dy atoms. In the sixth Cl site, Cl is bonded to four Dy atoms to form a mixture of distorted corner and edge-sharing ClDy4 trigonal pyramids. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Dy atoms.