Materials Data on Sm4In20Ni11 by Materials Project

Abstract

Sm4Ni11In20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.15 Å) and two longer (3.34 Å) Sm–Ni bond lengths. There are a spread of Sm–In bond distances ranging from 3.16–3.77 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.18 Å) and two longer (3.40 Å) Sm–Ni bond lengths. There are a spread of Sm–In bond distances ranging from 3.17–3.82 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.78 Å. In the second Ni site, Ni is bonded to four equivalent Ni and eight In atoms to form face-sharing NiIn8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. There are a spread of Ni–In bond distances ranging from 2.69–3.06 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.80 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.64–3.07 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.77 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. There are ten inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to one Sm, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.94–3.21 Å. In the second In site, In is bonded in a 5-coordinate geometry to two Sm, five Ni, and two In atoms. The In–In bond length is 3.14 Å. In the third In site, In is bonded in a 5-coordinate geometry to two Sm and five Ni atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to three equivalent Sm, four Ni, and five In atoms. There are two shorter (3.04 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 Sm and three Ni atoms. In the sixth In site, In is bonded in a 12-coordinate geometry to three equivalent Sm and three equivalent Ni atoms. In the seventh In site, In is bonded in a 12-coordinate geometry to two equivalent Sm and four Ni atoms. In the eighth In site, In is bonded in a 4-coordinate geometry to one Sm, four Ni, and five In atoms. The In–In bond length is 3.17 Å. In the ninth In site, In is bonded in a 12-coordinate geometry to two equivalent Sm and four Ni atoms. In the tenth In site, In is bonded in a 12-coordinate geometry to three Sm, four Ni, and three In atoms.