DOI: 10.17188/1721168
title: Materials Data on Sm2Ni22C3 by Materials Project

description: Sm2Ni22C3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twenty Ni and two equivalent C atoms. There are a spread of Sm–Ni bond distances ranging from 3.05–3.22 Å. Both Sm–C bond lengths are 3.05 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.80–3.36 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to two Sm, three Ni, and one C atom. There are a spread of Ni–Ni bond distances ranging from 2.41–2.54 Å. The Ni–C bond length is 1.90 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Sm, eleven Ni, and one C atom. There are a spread of Ni–Ni bond distances ranging from 2.29–2.68 Å. The Ni–C bond length is 2.54 Å. In the third Ni site, Ni is bonded to two equivalent Sm and ten Ni atoms to form NiSm2Ni10 cuboctahedra that share faces with four equivalent NiSmNi11 cuboctahedra and faces with two equivalent CNi7 trigonal bipyramids. There are two shorter (2.48 Å) and four longer (2.65 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to one Sm and eleven Ni atoms to form distorted NiSmNi11 cuboctahedra that share corners with two equivalent NiSmNi11 cuboctahedra, a cornercorner with one CNi7 trigonal bipyramid, an edgeedge with one CNi7 trigonal bipyramid, and faces with four NiSm2Ni10 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 Sm, four Ni, and one C atom. There are one shorter (2.44 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 single-bond geometry to two Sm, four Ni, and one C atom. The Ni–C bond length is 1.89 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 NiSmNi11 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.55 Å. In the eighth Ni site, Ni is bonded in a single-bond geometry to two Sm, three Ni, and one C atom. The Ni–Ni bond length is 2.49 Å. The Ni–C bond length is 1.91 Å. In the ninth Ni site, Ni is bonded in a 1-coordinate geometry to one Sm and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.74 Å. In the tenth Ni site, Ni is bonded in a single-bond geometry to two Sm, three Ni, and one C atom. The Ni–Ni bond length is 2.43 Å. The Ni–C bond length is 1.92 Å. In the eleventh Ni site, Ni is bonded in a single-bond geometry to two equivalent Sm, seven Ni, and one C atom. The Ni–Ni bond length is 2.47 Å. The Ni–C bond length is 1.85 Å. In the twelfth Ni site, Ni is bonded in a single-bond geometry to two equivalent Sm, two Ni, and one C atom. The Ni–Ni bond length is 2.41 Å. The Ni–C bond length is 1.90 Å. In the thirteenth Ni site, Ni is bonded in a 12-coordinate geometry to three Sm and nine Ni atoms. Both Ni–Ni bond lengths are 2.40 Å. In the fourteenth Ni site, Ni is bonded in a single-bond geometry to two Sm, five Ni, and one C atom. The Ni–C bond length is 1.92 Å. In the fifteenth Ni site, Ni is bonded in a water-like geometry to two equivalent Sm, three Ni, and two equivalent C atoms. There is one shorter (1.95 Å) and one longer (1.97 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 NiSmNi11 cuboctahedra, edges with two equivalent NiSmNi11 cuboctahedra, and a faceface with one NiSm2Ni10 cuboctahedra. In the second C site, C is bonded in a 6-coordinate geometry to one Sm and six Ni atoms.