Materials Data on Dy2(Ni2B)5 by Materials Project

Abstract

Dy2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Dy–Ni bond distances ranging from 2.80–3.16 Å. There are a spread of Dy–B bond distances ranging from 2.72–3.03 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Dy–Ni bond distances ranging from 2.76–3.34 Å. There are two shorter (2.74 Å) and one longer (2.86 Å) Dy–B bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.06 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.14 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.10 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.06 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.92–2.19 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.15 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Dy and four B atoms. There are two shorter (2.05 Å) and two longer (2.09 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to four Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.13 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Dy and two B atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Ni–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Dy, six Ni, and one B atom. The B–B bond length is 1.73 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Dy, six Ni, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Dy, six Ni, and one B atom. The B–B bond length is 1.90 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to one Dy and seven Ni atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to two equivalent Dy, six Ni, and one B atom.