Materials Data on Er4Ni2C5 by Materials Project

Abstract

Er4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven C+3.20- atoms to form distorted ErC7 pentagonal bipyramids that share corners with two equivalent CEr5NiC pentagonal bipyramids, corners with five equivalent ErC7 pentagonal bipyramids, edges with four equivalent ErC6 octahedra, edges with two equivalent ErC7 pentagonal bipyramids, and faces with two equivalent ErC7 pentagonal bipyramids. There are a spread of Er–C bond distances ranging from 2.34–2.60 Å. In the second Er3+ site, Er3+ is bonded in a square co-planar geometry to four equivalent C+3.20- atoms. All Er–C bond lengths are 2.65 Å. In the third Er3+ site, Er3+ is bonded to six C+3.20- atoms to form ErC6 octahedra that share corners with four equivalent ErC6 octahedra, edges with four equivalent ErC6 octahedra, and edges with eight equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–C bond distances ranging from 2.56–2.64 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+3.20- atoms. There are a spread of Ni–C bond distances ranging from 1.93–2.11 Å. There are three inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- is bonded to five Er3+, one Ni2+, and one C+3.20- atom to form distorted CEr5NiC pentagonal bipyramids that share corners with two equivalent ErC7 pentagonal bipyramids, corners with five equivalent CEr5NiC pentagonal bipyramids, edges with four equivalent CEr6 octahedra, and edges with four equivalent CEr5NiC pentagonal bipyramids. The C–C bond length is 1.39 Å. In the second C+3.20- site, C+3.20- is bonded in a 7-coordinate geometry to four Er3+, two equivalent Ni2+, and one C+3.20- atom. In the third C+3.20- site, C+3.20- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with four equivalent CEr6 octahedra, edges with four equivalent CEr6 octahedra, and edges with eight equivalent CEr5NiC pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°.