Materials Data on Gd4Ni13C4 by Materials Project

Abstract

Gd4Ni13C4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.68–3.05 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.69–3.05 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to eleven Ni and four C atoms. There are a spread of Gd–Ni bond distances ranging from 2.65–3.24 Å. All Gd–C bond lengths are 2.73 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Gd and eight Ni atoms to form NiGd4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiGd4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ni–Ni bond distances ranging from 2.41–2.50 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Gd and two C atoms. There is one shorter (1.90 Å) and one longer (1.92 Å) Ni–C bond length. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Gd and two C atoms. There is one shorter (1.90 Å) and one longer (1.92 Å) Ni–C bond length. In the fourth Ni site, Ni is bonded in a linear geometry to four Gd and two equivalent C atoms. Both Ni–C bond lengths are 1.95 Å. In the fifth Ni site, Ni is bonded in a single-bond geometry to four Gd, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.45 Å. The Ni–C bond length is 1.90 Å. In the sixth Ni site, Ni is bonded in a single-bond geometry to four Gd, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.46 Å. The Ni–C bond length is 1.90 Å. In the seventh Ni site, Ni is bonded in a 3-coordinate geometry to three Gd and six Ni atoms. There are three 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 NiGd4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C is bonded in a 7-coordinate geometry to four equivalent Gd, two equivalent Ni, and one C atom. The C–C bond length is 1.35 Å. In the third C site, C is bonded in a 7-coordinate geometry to four equivalent Gd, two equivalent Ni, and one C atom.