Materials Data on Y2B5Pd14 by Materials Project

Abstract

Y2Pd14B5 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to fourteen Pd and four equivalent B atoms. There are a spread of Y–Pd bond distances ranging from 2.78–3.43 Å. All Y–B bond lengths are 3.14 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to two equivalent Y and two equivalent B atoms. Both Pd–B bond lengths are 2.40 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent B atoms. Both Pd–B bond lengths are 2.19 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to two equivalent Y and two equivalent B atoms. Both Pd–B bond lengths are 2.21 Å. In the fourth Pd site, Pd is bonded in a 3-coordinate geometry to two equivalent Y and three B atoms. There are one shorter (2.20 Å) and two longer (2.37 Å) Pd–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a square co-planar geometry to four equivalent Pd atoms. In the second B site, B is bonded in a 7-coordinate geometry to two equivalent Y and seven Pd atoms.