Materials Data on U11Ni16 by Materials Project

Abstract

U11Ni16 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to three U and eleven Ni atoms. There are a spread of U–U bond distances ranging from 2.77–3.01 Å. There are a spread of U–Ni bond distances ranging from 2.84–3.10 Å. In the second U site, U is bonded in a 12-coordinate geometry to four U and twelve Ni atoms. The U–U bond length is 2.96 Å. There are a spread of U–Ni bond distances ranging from 2.86–3.05 Å. In the third U site, U is bonded in a 2-coordinate geometry to three U and ten Ni atoms. There are a spread of U–U bond distances ranging from 2.68–2.86 Å. There are a spread of U–Ni bond distances ranging from 2.66–3.08 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to four U and nine Ni atoms. Both U–U bond lengths are 2.82 Å. There are a spread of U–Ni bond distances ranging from 2.69–3.21 Å. In the fifth U site, U is bonded in a 10-coordinate geometry to three equivalent U and ten Ni atoms. There are a spread of U–Ni bond distances ranging from 2.62–2.94 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to eight U and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.64 Å. In the second Ni site, Ni is bonded to seven U and five Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiU7Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.55 Å. In the third Ni site, Ni is bonded to seven U and five Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiU7Ni5 cuboctahedra. There are two shorter (2.47 Å) and one longer (2.48 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to seven U and five Ni atoms to form distorted NiU7Ni5 cuboctahedra that share corners with nine NiU7Ni5 cuboctahedra, edges with four NiU6Ni6 cuboctahedra, and faces with fourteen NiU7Ni5 cuboctahedra. Both Ni–Ni bond lengths are 2.66 Å. In the fifth Ni site, Ni is bonded to six U and six Ni atoms to form NiU6Ni6 cuboctahedra that share corners with eleven NiU7Ni5 cuboctahedra, edges with four NiU6Ni6 cuboctahedra, and faces with fourteen NiU7Ni5 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the sixth Ni site, Ni is bonded in a 8-coordinate geometry to seven U and four Ni atoms. The Ni–Ni bond length is 2.53 Å.