Materials Data on U3(CoNi2)2 by Materials Project

Abstract

U3(CoNi2)2 is Hexagonal Laves-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to four Co and eight Ni atoms. There are a spread of U–Co bond distances ranging from 2.85–2.89 Å. There are a spread of U–Ni bond distances ranging from 2.90–2.94 Å. In the second U site, U is bonded in a 12-coordinate geometry to five Co and seven Ni atoms. There are a spread of U–Co bond distances ranging from 2.86–2.90 Å. There are a spread of U–Ni bond distances ranging from 2.91–2.94 Å. In the third U site, U is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. There are two shorter (2.86 Å) and one longer (2.87 Å) U–Co bond lengths. There are a spread of U–Ni bond distances ranging from 2.91–2.94 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six U, two equivalent Co, and four Ni atoms to form CoU6Co2Ni4 cuboctahedra that share corners with six CoU6Co2Ni4 cuboctahedra, corners with twelve NiU6Co2Ni4 cuboctahedra, edges with six CoU6Co2Ni4 cuboctahedra, faces with four equivalent CoU6Co2Ni4 cuboctahedra, and faces with fourteen NiU6Co2Ni4 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. All Co–Ni bond lengths are 2.50 Å. In the second Co site, Co is bonded to six U and six Ni atoms to form CoU6Ni6 cuboctahedra that share corners with eight CoU6Co2Ni4 cuboctahedra, corners with ten NiU6Co2Ni4 cuboctahedra, edges with six CoU6Co2Ni4 cuboctahedra, a faceface with one CoU6Co2Ni4 cuboctahedra, and faces with seventeen NiU6Co2Ni4 cuboctahedra. There are a spread of Co–Ni bond distances ranging from 2.49–2.52 Å. In the third Co site, Co is bonded to six U, two equivalent Co, and four Ni atoms to form CoU6Co2Ni4 cuboctahedra that share corners with eight CoU6Ni6 cuboctahedra, corners with ten NiU6Co2Ni4 cuboctahedra, edges with two equivalent CoU6Co2Ni4 cuboctahedra, edges with four equivalent NiU6Co2Ni4 cuboctahedra, faces with six CoU6Co2Ni4 cuboctahedra, and faces with twelve NiU6Co3Ni3 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Co–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six U, two equivalent Co, and four Ni atoms to form NiU6Co2Ni4 cuboctahedra that share corners with five CoU6Co2Ni4 cuboctahedra, corners with thirteen NiU6Co2Ni4 cuboctahedra, edges with two equivalent CoU6Co2Ni4 cuboctahedra, edges with four equivalent NiU6Co2Ni4 cuboctahedra, faces with six CoU6Co2Ni4 cuboctahedra, and faces with twelve NiU6Co3Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to six U, three Co, and three Ni atoms to form NiU6Co3Ni3 cuboctahedra that share corners with six CoU6Co2Ni4 cuboctahedra, corners with twelve NiU6Co2Ni4 cuboctahedra, edges with six equivalent NiU6Co3Ni3 cuboctahedra, faces with nine CoU6Co2Ni4 cuboctahedra, and faces with nine NiU6Co2Ni4 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.44 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent U, two equivalent Co, and four Ni atoms to form NiU6Co2Ni4 cuboctahedra that share corners with four equivalent CoU6Ni6 cuboctahedra, corners with fourteen NiU6Co2Ni4 cuboctahedra, edges with six equivalent NiU6Co2Ni4 cuboctahedra, faces with six equivalent CoU6Ni6 cuboctahedra, and faces with twelve NiU6Co2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å. In the fourth Ni site, Ni is bonded to six U, four Co, and two equivalent Ni atoms to form NiU6Co4Ni2 cuboctahedra that share corners with four equivalent CoU6Ni6 cuboctahedra, corners with fourteen NiU6Co2Ni4 cuboctahedra, edges with six NiU6Co2Ni4 cuboctahedra, faces with eight NiU6Co2Ni4 cuboctahedra, and faces with ten CoU6Co2Ni4 cuboctahedra. In the fifth Ni site, Ni is bonded to six U, two equivalent Co, and four Ni atoms to form NiU6Co2Ni4 cuboctahedra that share corners with six CoU6Co2Ni4 cuboctahedra, corners with twelve NiU6Co2Ni4 cuboctahedra, edges with six NiU6Co4Ni2 cuboctahedra, faces with seven CoU6Co2Ni4 cuboctahedra, and faces with eleven NiU6Co2Ni4 cuboctahedra.