Materials Data on Y4In20Ni11 by Materials Project

Abstract

Y4Ni11In20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to four Ni and ten In atoms. There are a spread of Y–Ni bond distances ranging from 3.18–3.38 Å. There are a spread of Y–In bond distances ranging from 3.16–3.45 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are a spread of Y–Ni bond distances ranging from 3.14–3.35 Å. There are a spread of Y–In bond distances ranging from 3.14–3.71 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are a spread of Y–Ni bond distances ranging from 3.14–3.34 Å. There are a spread of Y–In bond distances ranging from 3.14–3.69 Å. In the fourth Y site, Y is bonded in a 8-coordinate geometry to four Ni and ten In atoms. There are a spread of Y–Ni bond distances ranging from 3.18–3.39 Å. There are a spread of Y–In bond distances ranging from 3.16–3.45 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.74 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.69–3.13 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ni and seven In atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are a spread of Ni–In bond distances ranging from 2.63–2.78 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.79 Å. In the sixth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ni and seven In atoms. Both Ni–Ni bond lengths are 2.61 Å. There are a spread of Ni–In bond distances ranging from 2.63–2.78 Å. In the seventh Ni site, Ni is bonded to four Ni and eight In atoms to form distorted face-sharing NiIn8Ni4 cuboctahedra. There are a spread of Ni–In bond distances ranging from 2.67–3.12 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. In the ninth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.68–3.13 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.79 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.65–2.74 Å. There are twenty inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to three Y, three Ni, and three In atoms. There are a spread of In–In bond distances ranging from 2.97–3.11 Å. In the second In site, In is bonded in a 12-coordinate geometry to three Y, three Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.98–3.36 Å. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Y and four Ni atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Y and four Ni atoms. In the fifth In site, In is bonded in a 6-coordinate geometry to two equivalent Y, four Ni, and one In atom. The In–In bond length is 3.06 Å. In the sixth In site, In is bonded in a 5-coordinate geometry to two Y, five Ni, and two In atoms. There are one shorter (3.16 Å) and one longer (3.18 Å) In–In bond lengths. In the seventh In site, In is bonded in a 4-coordinate geometry to one Y, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.02–3.13 Å. In the eighth In site, In is bonded in a 5-coordinate geometry to three Y, three Ni, and three In atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) In–In bond lengths. In the ninth In site, In is bonded in a 5-coordinate geometry to one Y, five Ni, and two equivalent In atoms. In the tenth In site, In is bonded in a 6-coordinate geometry to two equivalent Y, four Ni, and one In atom. In the eleventh In site, In is bonded in a 3-coordinate geometry to one Y, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.95–3.16 Å. In the twelfth In site, In is bonded in a 3-coordinate geometry to one Y, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 3.02–3.13 Å. In the thirteenth In site, In is bonded in a 4-coordinate geometry to one Y, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.06–3.14 Å. In the fourteenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. In the fifteenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) In–In bond lengths. In the sixteenth In site, In is bonded in a 12-coordinate geometry to three Y, three Ni, and six In atoms. There are one shorter (3.34 Å) and one longer (3.35 Å) In–In bond lengths. In the seventeenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. The In–In bond length is 3.17 Å. In the eighteenth In site, In is bonded in a 5-coordinate geometry to one Y, five Ni, and two equivalent In atoms. In the nineteenth In site, In is bonded in a 12-coordinate geometry to three Y, four Ni, and five In atoms. In the twentieth In site, In is bonded in a 5-coordinate geometry to two Y, five Ni, and two In atoms.