Materials Data on Er4Ni13C4 by Materials Project
Er4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Er–Ni bond distances ranging from 2.63–3.20 Å. All Er–C bond lengths are 2.70 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.66–3.02 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to four Er and two equivalent C atoms. Both Ni–C bond lengths are 1.92 Å. In the second Ni site, Ni is bonded to four equivalent Er and eight Ni atoms to form NiEr4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiEr4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.40 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Er and two C atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Ni–C bond length. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Er, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.42 Å. The Ni–C bond length is 1.87 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Er and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiEr4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C site, C is bonded in a 7-coordinate geometry to four equivalent Er, two equivalent Ni, and one C atom. The C–C bond length is 1.36 Å.