Materials Data on Dy20In40Rh19 by Materials Project

Abstract

Dy20Rh19In40 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Dy–Rh bond lengths are 2.98 Å. There are a spread of Dy–In bond distances ranging from 3.28–3.47 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Rh and eight In atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Dy–Rh bond lengths. There are a spread of Dy–In bond distances ranging from 3.34–3.36 Å. In the third Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Rh and five In atoms. Both Dy–Rh bond lengths are 2.91 Å. There are a spread of Dy–In bond distances ranging from 3.12–3.42 Å. In the fourth Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Rh and seven In atoms. Both Dy–Rh bond lengths are 2.93 Å. There are a spread of Dy–In bond distances ranging from 3.13–3.46 Å. In the fifth Dy site, Dy is bonded in a 3-coordinate geometry to four Rh and ten In atoms. There are a spread of Dy–Rh bond distances ranging from 3.06–3.62 Å. There are a spread of Dy–In bond distances ranging from 3.18–3.74 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to three Dy and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–3.00 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to three Dy and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.99 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 (2.90 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a distorted hexagonal bipyramidal geometry to eight In atoms. There are four shorter (2.70 Å) and four longer (2.91 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a 9-coordinate geometry to five Dy and five In atoms. There are a spread of Rh–In bond distances ranging from 2.83–2.86 Å. In the sixth 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. There are nine inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to four Dy and three Rh atoms. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Rh atoms. In the third In site, In is bonded in a 2-coordinate geometry to five Dy, three Rh, and five In atoms. There are a spread of In–In bond distances ranging from 3.23–3.32 Å. In the fourth In site, In is bonded in a 7-coordinate geometry to five Dy, three Rh, and five In atoms. There are one shorter (3.22 Å) and two longer (3.32 Å) In–In bond lengths. In the fifth In site, In is bonded in a 11-coordinate geometry to four Dy, three Rh, and two equivalent In atoms. In the sixth In site, In is bonded in a 3-coordinate geometry to six Dy and three Rh atoms. In the seventh In site, In is bonded in a 11-coordinate geometry to four Dy, three Rh, and two equivalent In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Dy, two Rh, and one In atom. In the ninth In site, In is bonded in a 3-coordinate geometry to two equivalent Dy, three Rh, and one In atom.