Materials Data on La2Ni5C3 by Materials Project

Abstract

La2Ni5C3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La3+ is bonded in a distorted square co-planar geometry to four equivalent C4- atoms. All La–C bond lengths are 2.84 Å. There are two inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a bent 150 degrees geometry to two C4- atoms. There is one shorter (1.87 Å) and one longer (1.91 Å) Ni–C bond length. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a linear geometry to two equivalent C4- atoms. Both Ni–C bond lengths are 2.01 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent Ni+1.20+, and one C4- atom. The C–C bond length is 1.36 Å. In the second C4- site, C4- is bonded to six Ni+1.20+ atoms to form corner-sharing CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.