Materials Data on Dy4Ga21Ni10 by Materials Project

Abstract

Dy4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.11 Å) and two longer (3.18 Å) Dy–Ni bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.88–3.42 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.01 Å) and two longer (3.11 Å) Dy–Ni bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.89–3.47 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.77 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.59 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 2.48–2.60 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.58 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.57 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.73 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Dy, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.88 Å. In the second Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Dy, three Ni, and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to three Dy, three Ni, and three Ga atoms. There are one shorter (2.69 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to one Dy, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.91 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Dy, four Ni, and five Ga atoms. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to two Dy, five Ni, and two Ga atoms. The Ga–Ga bond length is 2.81 Å. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Dy, three Ni, and two Ga atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Dy, three Ni, and four Ga atoms. There are two shorter (2.93 Å) and two longer (3.10 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Dy, three equivalent Ni, and six Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Dy, four Ni, and five Ga atoms. Both Ga–Ga bond lengths are 2.95 Å.