Materials Data on Tb2(Ni2B)5 by Materials Project

Abstract

Tb2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Tb–Ni bond distances ranging from 2.81–3.16 Å. There are a spread of Tb–B bond distances ranging from 2.72–3.04 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Tb–Ni bond distances ranging from 2.77–3.34 Å. There are two shorter (2.75 Å) and one longer (2.86 Å) Tb–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 Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.07 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Tb and three B atoms. There are two shorter (2.04 Å) and one longer (2.14 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two Tb 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 Tb and three B atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) Ni–B bond lengths. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 1.93–2.20 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two Tb and four B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.14 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Tb 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 Tb and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to four Tb 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 Tb and two B atoms. There are one shorter (2.02 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 Tb, 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 Tb, six Ni, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Tb, six Ni, and one B atom. The B–B bond length is 1.89 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to one Tb and seven Ni atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to two equivalent Tb, six Ni, and one B atom.