Materials Data on Ga21Ni5 by Materials Project

Abstract

Ni5Ga21 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.55–3.10 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–3.00 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to three equivalent Ni and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.98 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Ni and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.87 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to three equivalent Ni and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.97 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three Ni and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.88 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ni and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.95 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to three Ni and six Ga atoms. There are one shorter (2.69 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to three Ni and seven Ga atoms. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ni and eight Ga atoms. The Ga–Ga bond length is 2.82 Å. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to one Ni and eight Ga atoms.