Materials Data on UFeSi2 by Materials Project

Abstract

UFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U6+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 3.00–3.13 Å. Fe2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.23–2.37 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 1-coordinate geometry to six equivalent U6+, one Fe2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.32 Å. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent U6+, four equivalent Fe2+, and four equivalent Si4- atoms. All Si–Si bond lengths are 2.73 Å.