Materials Data on Li4UC3O11 by Materials Project

Abstract

Li4UC3O11 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.41 Å. In the second Li1+ site, Li1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.30 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.35 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.40 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one U6+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of distorted corner and edge-sharing OLi3C tetrahedra.