DOI: 10.17188/1274932
title: Materials Data on Ce2Ni22C3 by Materials Project

description: Ce2Ni22C3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twenty Ni and two equivalent C atoms. There are a spread of Ce–Ni bond distances ranging from 3.01–3.22 Å. Both Ce–C bond lengths are 3.06 Å. In the second Ce site, Ce is bonded in a 1-coordinate geometry to eighteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.71–3.35 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to one Ce, three Ni, and one C atom. There are two shorter (2.31 Å) and one longer (2.42 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.90 Å. In the second Ni site, Ni is bonded in a water-like geometry to two equivalent Ce, two Ni, and two equivalent C atoms. There are one shorter (2.37 Å) and one longer (2.51 Å) Ni–Ni bond lengths. There is one shorter (1.93 Å) and one longer (1.96 Å) Ni–C bond length. In the third Ni site, Ni is bonded in a single-bond geometry to two equivalent Ce, six Ni, and one C atom. There are a spread of Ni–Ni bond distances ranging from 2.46–2.66 Å. The Ni–C bond length is 1.84 Å. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two Ce, four Ni, and one C atom. There are a spread of Ni–Ni bond distances ranging from 2.46–2.64 Å. The Ni–C bond length is 1.90 Å. In the fifth Ni site, Ni is bonded to one Ce and eleven Ni atoms to form distorted NiCeNi11 cuboctahedra that share corners with two equivalent NiCeNi11 cuboctahedra, a cornercorner with one CNi7 trigonal bipyramid, an edgeedge with one CNi7 trigonal bipyramid, and faces with four NiCeNi11 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.30–2.64 Å. In the sixth Ni site, Ni is bonded in a single-bond geometry to two Ce, three Ni, and one C atom. There are a spread of Ni–Ni bond distances ranging from 2.49–2.58 Å. The Ni–C bond length is 1.91 Å. In the seventh Ni site, Ni is bonded in a 5-coordinate geometry to one Ce, eleven Ni, and one C atom. There are a spread of Ni–Ni bond distances ranging from 2.31–2.64 Å. The Ni–C bond length is 2.51 Å. In the eighth Ni site, Ni is bonded in a single-bond geometry to two equivalent Ce, two Ni, and one C atom. There are one shorter (2.40 Å) and one longer (2.47 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.88 Å. In the ninth Ni site, Ni is bonded in a single-bond geometry to two Ce, four Ni, and one C atom. There are one shorter (2.39 Å) and one longer (2.47 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.92 Å. In the tenth Ni site, Ni is bonded in a single-bond geometry to two Ce, three Ni, and one C atom. The Ni–Ni bond length is 2.40 Å. The Ni–C bond length is 1.90 Å. In the eleventh Ni site, Ni is bonded in a distorted single-bond geometry to one Ce and five Ni atoms. The Ni–Ni bond length is 2.51 Å. In the twelfth Ni site, Ni is bonded to two equivalent Ce and ten Ni atoms to form NiCe2Ni10 cuboctahedra that share faces with four equivalent NiCeNi11 cuboctahedra and faces with two equivalent CNi7 trigonal bipyramids. In the thirteenth Ni site, Ni is bonded in a single-bond geometry to two Ce, two Ni, and one C atom. The Ni–Ni bond length is 2.42 Å. The Ni–C bond length is 1.92 Å. In the fourteenth Ni site, Ni is bonded in a 12-coordinate geometry to three Ce and nine Ni atoms. In the fifteenth 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 NiCeNi11 cuboctahedra. 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 NiCeNi11 cuboctahedra, edges with two equivalent NiCeNi11 cuboctahedra, and a faceface with one NiCe2Ni10 cuboctahedra. In the second C site, C is bonded in a 6-coordinate geometry to one Ce and six Ni atoms.