Materials Data on Y2NCl3 by Materials Project

Abstract

Y2NCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y2NCl3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Cl1- atoms. Both Y–N bond lengths are 2.30 Å. There are a spread of Y–Cl bond distances ranging from 2.78–2.90 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four Cl1- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Y–N bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) Y–Cl bond lengths. N3- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing NY4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Y3+ atoms.