Materials Data on Ho4In20Ni11 by Materials Project

Abstract

Ho4Ni11In20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.12 Å) and two longer (3.29 Å) Ho–Ni bond lengths. There are a spread of Ho–In bond distances ranging from 3.16–3.74 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.17 Å) and two longer (3.35 Å) Ho–Ni bond lengths. There are a spread of Ho–In bond distances ranging from 3.16–3.79 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ho and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.78 Å. In the second 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 2.60 Å. There are a spread of Ni–In bond distances ranging from 2.68–3.11 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven In atoms. The Ni–Ni bond length is 2.88 Å. There are a spread of Ni–In bond distances ranging from 2.63–2.76 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.67–3.10 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ho and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.65–2.72 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ho and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.76 Å. There are ten inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to one Ho, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.94–3.16 Å. In the second In site, In is bonded in a 5-coordinate geometry to two Ho, five Ni, and two In atoms. The In–In bond length is 3.15 Å. In the third In site, In is bonded in a 5-coordinate geometry to two Ho, five Ni, and two equivalent In atoms. Both In–In bond lengths are 3.34 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to three equivalent Ho, four Ni, and five In atoms. There are two shorter (3.06 Å) and two longer (3.09 Å) In–In bond lengths. In the fifth In site, In is bonded in a 5-coordinate geometry to three Ho, three Ni, and three In atoms. There are one shorter (2.96 Å) and two longer (3.09 Å) In–In bond lengths. In the sixth In site, In is bonded in a 12-coordinate geometry to three equivalent Ho, three equivalent Ni, and six In atoms. There are one shorter (3.03 Å) and two longer (3.06 Å) In–In bond lengths. In the seventh In site, In is bonded in a 12-coordinate geometry to two equivalent Ho and four Ni atoms. In the eighth In site, In is bonded in a 4-coordinate geometry to one Ho, four Ni, and five In atoms. The In–In bond length is 3.13 Å. In the ninth In site, In is bonded in a 12-coordinate geometry to two equivalent Ho, four Ni, and one In atom. In the tenth In site, In is bonded in a 12-coordinate geometry to three Ho, four Ni, and five In atoms.