Materials Data on YU(CrSi)4 by Materials Project

Abstract

UY(CrSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 2.99 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.01 Å. Cr+2.50+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing CrSi4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.41 Å) Cr–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.37 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.48 Å.