DOI: 10.17188/1663817
title: Materials Data on Tb2Ni22C3 by Materials Project

description: Tb2Ni22C3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to twenty Ni and two equivalent C atoms. There are a spread of Tb–Ni bond distances ranging from 3.03–3.20 Å. Both Tb–C bond lengths are 3.04 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.78–3.35 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to two Tb, three Ni, and one C atom. There are two shorter (2.40 Å) and one longer (2.53 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.89 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Tb, eleven Ni, and one C atom. There are a spread of Ni–Ni bond distances ranging from 2.28–2.66 Å. The Ni–C bond length is 2.52 Å. In the third Ni site, Ni is bonded to two equivalent Tb and ten Ni atoms to form NiTb2Ni10 cuboctahedra that share faces with four equivalent NiTbNi11 cuboctahedra and faces with two equivalent CNi7 trigonal bipyramids. There are two shorter (2.47 Å) and four longer (2.63 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to one Tb and eleven Ni atoms to form distorted NiTbNi11 cuboctahedra that share corners with two equivalent NiTbNi11 cuboctahedra, a cornercorner with one CNi7 trigonal bipyramid, an edgeedge with one CNi7 trigonal bipyramid, and faces with four NiTb2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.32–2.64 Å. In the fifth Ni site, Ni is bonded in a single-bond geometry to one Tb, four Ni, and one C atom. There are one shorter (2.43 Å) and one longer (2.68 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.91 Å. In the sixth Ni site, Ni is bonded in a distorted single-bond geometry to two Tb, four Ni, and one C atom. The Ni–C bond length is 1.88 Å. In the seventh Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with two equivalent CNi7 trigonal bipyramids and faces with four equivalent NiTbNi11 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.54 Å. In the eighth Ni site, Ni is bonded in a single-bond geometry to two Tb, three Ni, and one C atom. The Ni–Ni bond length is 2.47 Å. The Ni–C bond length is 1.90 Å. In the ninth Ni site, Ni is bonded in a 1-coordinate geometry to one Tb and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.73 Å. In the tenth Ni site, Ni is bonded in a single-bond geometry to two Tb, three Ni, and one C atom. The Ni–Ni bond length is 2.42 Å. The Ni–C bond length is 1.90 Å. In the eleventh Ni site, Ni is bonded in a single-bond geometry to two equivalent Tb, seven Ni, and one C atom. The Ni–Ni bond length is 2.46 Å. The Ni–C bond length is 1.84 Å. In the twelfth Ni site, Ni is bonded in a single-bond geometry to two equivalent Tb, two Ni, and one C atom. The Ni–Ni bond length is 2.39 Å. The Ni–C bond length is 1.89 Å. In the thirteenth Ni site, Ni is bonded in a 12-coordinate geometry to three Tb and nine Ni atoms. Both Ni–Ni bond lengths are 2.39 Å. In the fourteenth Ni site, Ni is bonded in a single-bond geometry to two Tb, five Ni, and one C atom. The Ni–C bond length is 1.91 Å. In the fifteenth Ni site, Ni is bonded in a water-like geometry to two equivalent Tb, three Ni, and two equivalent C atoms. There is one shorter (1.94 Å) and one longer (1.96 Å) Ni–C bond length. There are two inequivalent C sites. In the first C site, C is bonded to seven Ni atoms to form distorted CNi7 trigonal bipyramids that share corners with three NiTbNi11 cuboctahedra, edges with two equivalent NiTbNi11 cuboctahedra, and a faceface with one NiTb2Ni10 cuboctahedra. In the second C site, C is bonded in a 6-coordinate geometry to one Tb and six Ni atoms.