Materials Data on YGa3NiGe by Materials Project

Abstract

YNiGa3Ge crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four equivalent Ni, eight Ga, and four equivalent Ge atoms. All Y–Ni bond lengths are 3.37 Å. There are four shorter (3.17 Å) and four longer (3.35 Å) Y–Ga bond lengths. All Y–Ge bond lengths are 3.06 Å. In the second Y site, Y is bonded to eight Ga and four equivalent Ge atoms to form distorted YGa8Ge4 cuboctahedra that share corners with four equivalent YGa8Ge4 cuboctahedra, faces with four equivalent YGa8Ge4 cuboctahedra, and faces with four equivalent GeY4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.10 Å) Y–Ga bond lengths. All Y–Ge bond lengths are 2.98 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent Y, four equivalent Ga, and one Ge atom. All Ni–Ga bond lengths are 2.35 Å. The Ni–Ge bond length is 2.25 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Y, two equivalent Ni, and two equivalent Ge atoms. Both Ga–Ge bond lengths are 3.14 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Ni, five Ga, and two equivalent Ge atoms. There are one shorter (2.60 Å) and four longer (2.98 Å) Ga–Ga bond lengths. Both Ga–Ge bond lengths are 2.69 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Y, two equivalent Ni, five Ga, and two equivalent Ge atoms. All Ga–Ga bond lengths are 2.98 Å. Both Ga–Ge bond lengths are 2.97 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Y and eight Ga atoms to form distorted GeY4Ga8 cuboctahedra that share corners with four equivalent GeY4Ga8 cuboctahedra, faces with four equivalent YGa8Ge4 cuboctahedra, and faces with four equivalent GeY4Ga8 cuboctahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y, one Ni, and four equivalent Ga atoms.