Materials Data on Lu4Ga21Ni10 by Materials Project

Abstract

Lu4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (2.99 Å) and two longer (3.08 Å) Lu–Ni bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.83–3.40 Å. In the second Lu site, Lu is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.01 Å) and two longer (3.12 Å) Lu–Ni bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.86–3.17 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Lu, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.75 Å. There are a spread of Ni–Ga bond distances ranging from 2.46–2.54 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 2.48–2.58 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Lu, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.54 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Lu and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.79 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Lu and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.36–2.58 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Lu, three Ni, and two Ga atoms. There are one shorter (2.59 Å) and one longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.87 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.03 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Lu, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Lu, three Ni, and two Ga atoms. There are one shorter (2.67 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Lu, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to one Lu, four Ni, and five Ga atoms. There are two shorter (2.75 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Lu, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.90 Å. In the ninth Ga site, Ga is bonded in a 5-coordinate geometry to two Lu, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded to four equivalent Ni and eight Ga atoms to form distorted face-sharing GaGa8Ni4 cuboctahedra. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Lu, four Ni, and five Ga atoms.