Materials Data on Tb20In40Rh19 by Materials Project

Abstract

Tb20Rh19In40 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 9-coordinate geometry to four Rh and ten In atoms. There are a spread of Tb–Rh bond distances ranging from 3.07–3.60 Å. There are a spread of Tb–In bond distances ranging from 3.19–3.75 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to four Rh and eight In atoms. There are two shorter (3.05 Å) and two longer (3.09 Å) Tb–Rh bond lengths. There are six shorter (3.35 Å) and two longer (3.36 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 2-coordinate geometry to three Rh and seven In atoms. There are two shorter (2.93 Å) and one longer (3.48 Å) Tb–Rh bond lengths. There are a spread of Tb–In bond distances ranging from 3.12–3.43 Å. In the fourth Tb site, Tb is bonded in a 2-coordinate geometry to three Rh and seven In atoms. There are two shorter (2.95 Å) and one longer (3.47 Å) Tb–Rh bond lengths. There are a spread of Tb–In bond distances ranging from 3.13–3.47 Å. In the fifth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Tb–Rh bond lengths are 3.00 Å. There are a spread of Tb–In bond distances ranging from 3.28–3.47 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to five Tb and five In atoms. There are a spread of Rh–In bond distances ranging from 2.82–2.88 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to four Tb and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–3.01 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.72 Å) and four longer (2.91 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.74 Å) and four longer (2.90 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.69 Å) and four longer (2.91 Å) Rh–In bond lengths. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to four Tb and six In atoms. There are a spread of Rh–In bond distances ranging from 2.74–2.99 Å. There are nine inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four Tb and two equivalent Rh atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Tb and three Rh atoms. In the third In site, In is bonded in a 11-coordinate geometry to four Tb, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.33 Å. In the fourth In site, In is bonded in a 11-coordinate geometry to four Tb, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.32 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to two equivalent Tb, two Rh, and one In atom. The In–In bond length is 3.23 Å. In the sixth In site, In is bonded in a 2-coordinate geometry to five Tb, three Rh, and five In atoms. Both In–In bond lengths are 3.27 Å. In the seventh In site, In is bonded in a 3-coordinate geometry to two equivalent Tb, three Rh, and one In atom. The In–In bond length is 3.22 Å. In the eighth In site, In is bonded in a 7-coordinate geometry to five Tb, three Rh, and five In atoms. In the ninth In site, In is bonded in a 3-coordinate geometry to four Tb and three Rh atoms.