Materials Data on Ho20In40Rh19 by Materials Project

Abstract

Ho20Rh19In40 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Ho–Rh bond lengths are 3.00 Å. There are four shorter (3.28 Å) and four longer (3.46 Å) Ho–In bond lengths. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Rh and eight In atoms. There are two shorter (3.02 Å) and two longer (3.05 Å) Ho–Rh bond lengths. There are two shorter (3.34 Å) and six longer (3.35 Å) Ho–In bond lengths. In the third Ho site, Ho is bonded in a 3-coordinate geometry to four Rh and ten In atoms. There are a spread of Ho–Rh bond distances ranging from 3.06–3.58 Å. There are a spread of Ho–In bond distances ranging from 3.18–3.73 Å. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Rh and five In atoms. Both Ho–Rh bond lengths are 2.90 Å. There are a spread of Ho–In bond distances ranging from 3.11–3.40 Å. In the fifth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Rh and seven In atoms. Both Ho–Rh bond lengths are 2.93 Å. There are a spread of Ho–In bond distances ranging from 3.11–3.44 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to five Ho and five In atoms. There are a spread of Rh–In bond distances ranging from 2.82–2.86 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to three Ho and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.98 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 (2.88 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 (2.88 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a distorted hexagonal bipyramidal geometry to eight In atoms. There are four shorter (2.69 Å) and four longer (2.89 Å) Rh–In bond lengths. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to three Ho and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.97 Å. There are nine inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to two equivalent Ho, two Rh, and one In atom. The In–In bond length is 3.23 Å. In the second In site, In is bonded in a 3-coordinate geometry to two equivalent Ho, three Rh, and one In atom. The In–In bond length is 3.22 Å. In the third In site, In is bonded in a 3-coordinate geometry to four Ho and three Rh atoms. In the fourth In site, In is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Rh atoms. In the fifth In site, In is bonded in a 11-coordinate geometry to four Ho, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.31 Å. In the sixth In site, In is bonded in a 3-coordinate geometry to six Ho and three Rh atoms. In the seventh In site, In is bonded in a 11-coordinate geometry to four Ho, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.31 Å. In the eighth In site, In is bonded in a 2-coordinate geometry to five Ho, three Rh, and five In atoms. Both In–In bond lengths are 3.25 Å. In the ninth In site, In is bonded in a 7-coordinate geometry to five Ho, three Rh, and five In atoms.