Materials Data on UFe5Si2Ni5 by Materials Project

Abstract

UFe5Ni5Si2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to ten Fe, eight Ni, and two equivalent Si atoms. There are a spread of U–Fe bond distances ranging from 3.00–3.16 Å. There are a spread of U–Ni bond distances ranging from 2.74–3.15 Å. Both U–Si bond lengths are 2.95 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, three Fe, five Ni, and two equivalent Si atoms to form distorted FeU2Fe3Si2Ni5 cuboctahedra that share corners with six NiU2Fe6Si2Ni2 cuboctahedra, corners with twelve FeU2Fe3Si2Ni5 cuboctahedra, edges with three NiU2Fe6Si2Ni2 cuboctahedra, edges with four FeU2Fe3Si2Ni5 cuboctahedra, faces with six NiU2Fe6Si2Ni2 cuboctahedra, and faces with nine FeU2Fe3Si2Ni5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.59 Å. There are a spread of Fe–Ni bond distances ranging from 2.44–2.62 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded to two equivalent U, three Fe, five Ni, and two equivalent Si atoms to form distorted FeU2Fe3Si2Ni5 cuboctahedra that share corners with six NiU2Fe6Si2Ni2 cuboctahedra, corners with twelve FeU2Fe3Si2Ni5 cuboctahedra, edges with three NiU2Fe6Si2Ni2 cuboctahedra, edges with four FeU2Fe3Si2Ni5 cuboctahedra, faces with six NiU2Fe6Si2Ni2 cuboctahedra, and faces with nine FeU2Fe3Si2Ni5 cuboctahedra. The Fe–Fe bond length is 2.33 Å. There are a spread of Fe–Ni bond distances ranging from 2.36–2.68 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded to two equivalent U, four Fe, four Ni, and two equivalent Si atoms to form distorted FeU2Fe4Si2Ni4 cuboctahedra that share corners with six NiU2Fe6Si2Ni2 cuboctahedra, corners with twelve FeU2Fe3Si2Ni5 cuboctahedra, edges with four FeU2Fe3Si2Ni5 cuboctahedra, edges with four NiU2Fe4Si2Ni4 cuboctahedra, faces with six NiU2Fe6Si2Ni2 cuboctahedra, and faces with eight FeU2Fe3Si2Ni5 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.55 Å) Fe–Ni bond lengths. Both Fe–Si bond lengths are 2.52 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to one U, five Fe, and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.55 Å. In the second Ni site, Ni is bonded to two equivalent U, six Fe, two equivalent Ni, and two equivalent Si atoms to form distorted NiU2Fe6Si2Ni2 cuboctahedra that share corners with eight NiU2Fe6Si2Ni2 cuboctahedra, corners with ten FeU2Fe3Si2Ni5 cuboctahedra, edges with four FeU2Fe3Si2Ni5 cuboctahedra, edges with four NiU2Fe4Si2Ni4 cuboctahedra, faces with four NiU2Fe4Si2Ni4 cuboctahedra, and faces with ten FeU2Fe3Si2Ni5 cuboctahedra. Both Ni–Si bond lengths are 2.49 Å. In the third Ni site, Ni is bonded to two equivalent U, four Fe, four Ni, and two equivalent Si atoms to form distorted NiU2Fe4Si2Ni4 cuboctahedra that share corners with eight NiU2Fe6Si2Ni2 cuboctahedra, corners with ten FeU2Fe3Si2Ni5 cuboctahedra, edges with two equivalent NiU2Fe6Si2Ni2 cuboctahedra, edges with six FeU2Fe3Si2Ni5 cuboctahedra, faces with four NiU2Fe6Si2Ni2 cuboctahedra, and faces with ten FeU2Fe3Si2Ni5 cuboctahedra. Both Ni–Ni bond lengths are 2.42 Å. Both Ni–Si bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to two equivalent U, four Fe, four Ni, and two equivalent Si atoms to form distorted NiU2Fe4Si2Ni4 cuboctahedra that share corners with eight NiU2Fe6Si2Ni2 cuboctahedra, corners with ten FeU2Fe3Si2Ni5 cuboctahedra, edges with two equivalent NiU2Fe6Si2Ni2 cuboctahedra, edges with six FeU2Fe3Si2Ni5 cuboctahedra, faces with four NiU2Fe6Si2Ni2 cuboctahedra, and faces with ten FeU2Fe3Si2Ni5 cuboctahedra. Both Ni–Si bond lengths are 2.47 Å. Si is bonded in a 10-coordinate geometry to one U, five Fe, three Ni, and one Si atom. The Si–Si bond length is 2.48 Å.