Materials Data on Ce10(NiSn)3 by Materials Project

Ce10(NiSn)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to two Ni and three Sn atoms. There are one shorter (2.79 Å) and one longer (2.91 Å) Ce–Ni bond lengths. There are one shorter (3.22 Å) and two longer (3.31 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ce, three Ni, and two equivalent Sn atoms. Both Ce–Ce bond lengths are 2.94 Å. There are two shorter (2.94 Å) and one longer (3.44 Å) Ce–Ni bond lengths. Both Ce–Sn bond lengths are 3.24 Å. In the third Ce site, Ce is bonded to two equivalent Ni and three Sn atoms to form a mixture of distorted corner and face-sharing CeNi2Sn3 trigonal bipyramids. Both Ce–Ni bond lengths are 2.80 Å. There are one shorter (3.15 Å) and two longer (3.28 Å) Ce–Sn bond lengths. In the fourth Ce site, Ce is bonded in a 1-coordinate geometry to two equivalent Ce, three Ni, and three Sn atoms. There are a spread of Ce–Ni bond distances ranging from 2.84–3.46 Å. There are two shorter (3.25 Å) and one longer (3.50 Å) Ce–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. The Ni–Ni bond length is 2.70 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Ce and one Sn atom. The Ni–Sn bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the second Sn site, Sn is bonded in a distorted q6 geometry to ten Ce atoms.