Materials Data on CeGa6Ni by Materials Project

Abstract

CeNiGa6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.24–3.43 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. All Ni–Ga bond lengths are 2.51 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.51 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.39 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. There are one shorter (2.65 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. The Ga–Ga bond length is 2.65 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. Both Ga–Ce bond lengths are 3.41 Å. There are two shorter (2.61 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. Both Ga–Ce bond lengths are 3.41 Å. Both Ga–Ga bond lengths are 2.61 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. All Ga–Ga bond lengths are 2.59 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. There are one shorter (2.62 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. The Ga–Ga bond length is 2.62 Å.