Materials Data on Yb4Ni2C5 by Materials Project

Abstract

Yb4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 7-coordinate geometry to seven C+2.40- atoms. There are a spread of Yb–C bond distances ranging from 2.49–2.71 Å. In the second Yb2+ site, Yb2+ is bonded in a square co-planar geometry to four equivalent C+2.40- atoms. All Yb–C bond lengths are 2.65 Å. In the third Yb2+ site, Yb2+ is bonded to six C+2.40- atoms to form a mixture of edge and corner-sharing YbC6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–C bond distances ranging from 2.58–2.94 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+2.40- atoms. There are a spread of Ni–C bond distances ranging from 1.91–2.02 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded in a 7-coordinate geometry to five Yb2+, one Ni2+, and one C+2.40- atom. The C–C bond length is 1.33 Å. In the second C+2.40- site, C+2.40- is bonded in a 7-coordinate geometry to four Yb2+, two equivalent Ni2+, and one C+2.40- atom. In the third C+2.40- site, C+2.40- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing CYb6 octahedra. The corner-sharing octahedral tilt angles are 1°.