Materials Data on KY2Cl7 by Materials Project

Abstract

KY2Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.27–3.84 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.69–2.78 Å. In the second Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.69–2.76 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Y3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Y3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two Y3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Y3+ atoms.