Materials Data on Ga3Ni12Sn by Materials Project

Abstract

Ni12Ga3Sn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with twelve NiNi8Sn4 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa2Ni8Sn2 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. All Ni–Ni bond lengths are 2.63 Å. All Ni–Sn bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiNi8Sn4 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with sixteen NiGa2Ni8Sn2 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Ga, and two equivalent Sn atoms to form NiGa2Ni8Sn2 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with sixteen NiNi8Sn4 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Ga bond lengths are 2.52 Å. Both Ni–Sn bond lengths are 2.63 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Ni–Ga bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with eight GaNi12 cuboctahedra, edges with twenty-four NiNi8Sn4 cuboctahedra, a faceface with one SnNi12 cuboctahedra, faces with five GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. In the second Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with twelve GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with six GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with twelve NiNi8Sn4 cuboctahedra.