Materials Data on Tm3Ni7B2 by Materials Project

Abstract

Tm3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to one Tm and twelve Ni atoms. The Tm–Tm bond length is 3.10 Å. There are a spread of Tm–Ni bond distances ranging from 2.94–3.01 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to one Tm and twelve Ni atoms. The Tm–Tm bond length is 3.10 Å. There are a spread of Tm–Ni bond distances ranging from 2.94–3.01 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to one Tm and twelve Ni atoms. The Tm–Tm bond length is 3.10 Å. There are a spread of Tm–Ni bond distances ranging from 2.94–3.01 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to two Tm, twelve equivalent Ni, and six B atoms. All Tm–Ni bond lengths are 2.90 Å. All Tm–B bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tm and six equivalent Ni atoms to form edge-sharing NiTm6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to five Tm, one Ni, and two B atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms.