Materials Data on Dy4In20Ni11 by Materials Project

Abstract

Dy4Ni11In20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.14 Å) and two longer (3.30 Å) Dy–Ni bond lengths. There are a spread of Dy–In bond distances ranging from 3.12–3.73 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.08 Å) and two longer (3.24 Å) Dy–Ni bond lengths. There are a spread of Dy–In bond distances ranging from 3.11–3.68 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ni and eight In atoms to form distorted face-sharing NiIn8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. There are a spread of Ni–In bond distances ranging from 2.64–3.08 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.63–3.05 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.62–2.68 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.62–2.74 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.72 Å. In the sixth Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven In atoms. The Ni–Ni bond length is 2.85 Å. There are a spread of Ni–In bond distances ranging from 2.60–2.72 Å. There are ten inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to two equivalent Dy and four Ni atoms. In the second In site, In is bonded in a 12-coordinate geometry to three equivalent Dy, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.02–3.09 Å. In the third In site, In is bonded in a 5-coordinate geometry to two Dy, five Ni, and two equivalent In atoms. Both In–In bond lengths are 3.28 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Dy, four Ni, and one In atom. The In–In bond length is 2.97 Å. In the fifth In site, In is bonded in a 5-coordinate geometry to two Dy, five Ni, and two In atoms. The In–In bond length is 3.12 Å. In the sixth In site, In is bonded in a 12-coordinate geometry to three equivalent Dy, three equivalent Ni, and six In atoms. There are one shorter (2.92 Å) and two longer (3.03 Å) In–In bond lengths. In the seventh In site, In is bonded in a 12-coordinate geometry to three Dy, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.05–3.07 Å. In the eighth In site, In is bonded in a 3-coordinate geometry to one Dy, four Ni, and six In atoms. There are one shorter (2.88 Å) and two longer (2.97 Å) In–In bond lengths. In the ninth In site, In is bonded in a 4-coordinate geometry to one Dy, four Ni, and five In atoms. In the tenth In site, In is bonded in a 12-coordinate geometry to three Dy, three Ni, and three In atoms.