Materials Data on SmGa2Ni3 by Materials Project

Abstract

SmNi3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are a spread of Sm–Ni bond distances ranging from 3.05–3.13 Å. There are three shorter (3.24 Å) and six longer (3.27 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.83–3.31 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Ni–Ni bond lengths. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.55 Å. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Ni–Ni bond lengths. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the fourth Ni site, Ni is bonded to four Sm, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiSm4Ga4Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded to four Sm, four Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiSm4Ga4Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm and six Ni atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and six Ni atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and six Ni atoms.