Materials Data on Sc6Te2Pd by Materials Project

Abstract

Sc6PdTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Pd and one Te atom. Both Sc–Pd bond lengths are 2.77 Å. The Sc–Te bond length is 3.01 Å. In the second Sc site, Sc is bonded to two equivalent Pd and three Te atoms to form distorted edge-sharing ScTe3Pd2 square pyramids. Both Sc–Pd bond lengths are 2.78 Å. There are one shorter (2.92 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to one Pd and four Te atoms. The Sc–Pd bond length is 3.35 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.11 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Te atoms. There are two shorter (2.84 Å) and one longer (2.92 Å) Sc–Pd bond lengths. Both Sc–Te bond lengths are 3.05 Å. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to one Pd and one Te atom. The Sc–Pd bond length is 3.20 Å. The Sc–Te bond length is 2.95 Å. Pd is bonded in a 7-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.