DOI: 10.17188/1276482
title: Materials Data on La2Ni22C3 by Materials Project

description: La2Ni22C3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twenty Ni and two equivalent C atoms. There are a spread of La–Ni bond distances ranging from 3.05–3.25 Å. Both La–C bond lengths are 3.08 Å. In the second La site, La is bonded in a 9-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.83–3.36 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to two La, four Ni, and one C atom. There are a spread of Ni–Ni bond distances ranging from 2.47–2.68 Å. The Ni–C bond length is 1.89 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to one La and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.47–2.78 Å. In the third 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 six NiLaNi11 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.32–2.59 Å. In the fourth Ni site, Ni is bonded in a single-bond geometry to one La, four Ni, and one C atom. There are two shorter (2.31 Å) and one longer (2.46 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.91 Å. In the fifth Ni site, Ni is bonded in a single-bond geometry to two equivalent La, seven Ni, and one C atom. There are a spread of Ni–Ni bond distances ranging from 2.50–2.71 Å. The Ni–C bond length is 1.85 Å. In the sixth Ni site, Ni is bonded to two equivalent La and ten Ni atoms to form NiLa2Ni10 cuboctahedra that share corners with four equivalent NiLa3Ni9 cuboctahedra, faces with four equivalent NiLaNi11 cuboctahedra, and faces with two equivalent CNi7 trigonal bipyramids. There are four shorter (2.43 Å) and two longer (2.47 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to one La and eleven Ni atoms to form distorted NiLaNi11 cuboctahedra that share corners with four NiLaNi11 cuboctahedra, a cornercorner with one CNi7 trigonal bipyramid, an edgeedge with one CNi7 trigonal bipyramid, and faces with five NiNi12 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.31–2.63 Å. In the eighth Ni site, Ni is bonded in a single-bond geometry to two La, three Ni, and one C atom. There are a spread of Ni–Ni bond distances ranging from 2.49–2.55 Å. The Ni–C bond length is 1.92 Å. In the ninth Ni site, Ni is bonded in a single-bond geometry to two La, three Ni, and one C atom. The Ni–C bond length is 1.92 Å. In the tenth Ni site, Ni is bonded in a water-like geometry to two equivalent La, three Ni, and two equivalent C atoms. The Ni–Ni bond length is 2.50 Å. There is one shorter (1.94 Å) and one longer (1.97 Å) Ni–C bond length. In the eleventh Ni site, Ni is bonded in a single-bond geometry to two La, three Ni, and one C atom. There are one shorter (2.43 Å) and one longer (2.60 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.93 Å. In the twelfth Ni site, Ni is bonded in a single-bond geometry to two La, five Ni, and one C atom. The Ni–Ni bond length is 2.42 Å. The Ni–C bond length is 1.93 Å. In the thirteenth Ni site, Ni is bonded to three La and nine Ni atoms to form distorted NiLa3Ni9 cuboctahedra that share corners with eight NiLa2Ni10 cuboctahedra, a cornercorner with one CNi7 trigonal bipyramid, an edgeedge with one CNi7 trigonal bipyramid, and faces with three NiNi12 cuboctahedra. The Ni–Ni bond length is 2.44 Å. In the fourteenth Ni site, Ni is bonded in a single-bond geometry to two equivalent La, two Ni, and one C atom. The Ni–C bond length is 1.88 Å. In the fifteenth Ni site, Ni is bonded in a 12-coordinate geometry to one La, eleven Ni, and one C atom. The Ni–Ni bond length is 2.32 Å. The Ni–C bond length is 2.61 Å. There are two inequivalent C sites. In the first C site, C is bonded to seven Ni atoms to form CNi7 trigonal bipyramids that share corners with four NiNi12 cuboctahedra, edges with three NiLaNi11 cuboctahedra, and a faceface with one NiLa2Ni10 cuboctahedra. In the second C site, C is bonded in a 6-coordinate geometry to one La and six Ni atoms.