DOI: 10.17188/1705565
title: Materials Data on Ce4Al16Ni4C3 by Materials Project

description: Ce4Ni4Al16C3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted L-shaped geometry to two equivalent Ni and two equivalent C atoms. Both Ce–Ni bond lengths are 3.04 Å. Both Ce–C bond lengths are 2.56 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Ni and nine Al atoms. Both Ce–Ni bond lengths are 2.96 Å. There are eight shorter (3.14 Å) and one longer (3.15 Å) Ce–Al bond lengths. In the third Ce site, Ce is bonded in a distorted L-shaped geometry to two equivalent Ni and two equivalent C atoms. Both Ce–Ni bond lengths are 3.03 Å. Both Ce–C bond lengths are 2.53 Å. In the fourth Ce site, Ce is bonded in a distorted L-shaped geometry to two equivalent Ni and two equivalent C atoms. Both Ce–Ni bond lengths are 3.12 Å. Both Ce–C bond lengths are 2.56 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.61 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.65 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.66 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.65 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Ni atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three Ni atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three Ni atoms. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ce and three Ni atoms. In the fifth Al site, Al is bonded in a single-bond geometry to two equivalent Ce and one C atom. The Al–C bond length is 2.06 Å. In the sixth Al site, Al is bonded in a linear geometry to two C atoms. Both Al–C bond lengths are 1.94 Å. In the seventh Al site, Al is bonded in a distorted single-bond geometry to one Ce and one Ni atom. In the eighth Al site, Al is bonded in a distorted trigonal planar geometry to one Ni and two equivalent C atoms. Both Al–C bond lengths are 2.16 Å. In the ninth Al site, Al is bonded in a distorted trigonal planar geometry to one Ni and two equivalent C atoms. Both Al–C bond lengths are 2.15 Å. In the tenth Al site, Al is bonded in a distorted trigonal planar geometry to one Ni and two equivalent C atoms. Both Al–C bond lengths are 2.14 Å. There are three inequivalent C sites. In the first C site, C is bonded to two equivalent Ce and four Al atoms to form a mixture of corner and edge-sharing CCe2Al4 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C is bonded to two equivalent Ce and four Al atoms to form a mixture of corner and edge-sharing CCe2Al4 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C is bonded to two equivalent Ce and four Al atoms to form edge-sharing CCe2Al4 octahedra.