Materials Data on Tb4Ni13C4 by Materials Project

Abstract

Tb4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.68–3.05 Å. In the second Tb site, Tb is bonded in a 1-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Tb–Ni bond distances ranging from 2.64–3.22 Å. All Tb–C bond lengths are 2.72 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to four Tb and two equivalent C atoms. Both Ni–C bond lengths are 1.94 Å. In the second Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form NiTb4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiTb4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.43 Å) and four longer (2.52 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Tb and two C atoms. There is one shorter (1.89 Å) and one longer (1.92 Å) Ni–C bond length. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Tb, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.44 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 Tb and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to four equivalent Tb, two equivalent Ni, and one C atom. The C–C bond length is 1.36 Å. In the second C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiTb4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.