Materials Data on Tb3(In3Pt)4 by Materials Project

Abstract

Tb3(PtIn3)4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to six equivalent Pt and twelve In atoms. There are three shorter (3.19 Å) and three longer (3.56 Å) Tb–Pt bond lengths. There are a spread of Tb–In bond distances ranging from 3.40–3.61 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to three Pt and ten In atoms. There are one shorter (3.01 Å) and two longer (3.05 Å) Tb–Pt bond lengths. There are a spread of Tb–In bond distances ranging from 3.26–3.37 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Pt and twelve In atoms. All Tb–Pt bond lengths are 3.69 Å. There are six shorter (3.45 Å) and six longer (3.52 Å) Tb–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Tb and six In atoms. There are a spread of Pt–In bond distances ranging from 2.75–2.79 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to three Tb and six In atoms. There are a spread of Pt–In bond distances ranging from 2.73–2.82 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to three Tb and two equivalent Pt atoms. In the second In site, In is bonded in a distorted bent 150 degrees geometry to three Tb and two equivalent Pt atoms. In the third In site, In is bonded in a 3-coordinate geometry to three equivalent Tb, three equivalent Pt, and one In atom. The In–In bond length is 3.04 Å. In the fourth In site, In is bonded in a 3-coordinate geometry to three Tb and three Pt atoms. In the fifth In site, In is bonded in a 2-coordinate geometry to three Tb and two equivalent Pt atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to three equivalent Tb and one In atom. In the seventh In site, In is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Pt, and two equivalent In atoms. Both In–In bond lengths are 3.49 Å. In the eighth In site, In is bonded in a 6-coordinate geometry to six equivalent In atoms.