Materials Data on Tm2(Ni2B)5 by Materials Project

Abstract

Tm2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Tm–Ni bond distances ranging from 2.77–3.15 Å. There are a spread of Tm–B bond distances ranging from 2.69–3.03 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Tm–Ni bond distances ranging from 2.74–3.33 Å. There are a spread of Tm–B bond distances ranging from 2.70–2.84 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 1.95–2.04 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.13 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.09 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to three Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.06 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 1.91–2.18 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two Tm and four B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.13 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Tm and four B atoms. There are two shorter (2.05 Å) and two longer (2.08 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.07 Å. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to four Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.12 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Tm and two B atoms. There are one shorter (1.99 Å) and one longer (2.21 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 Tm, six Ni, and one B atom. The B–B bond length is 1.72 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Tm, six Ni, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Tm, six Ni, and one B atom. The B–B bond length is 1.91 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to one Tm and seven Ni atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to two equivalent Tm, six Ni, and one B atom.