Materials Data on TmNiAs by Materials Project

Abstract

TmNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of face and edge-sharing TmNi6As6 cuboctahedra. All Tm–Ni bond lengths are 2.90 Å. All Tm–As bond lengths are 3.05 Å. In the second Tm site, Tm is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of face and edge-sharing TmNi6As6 cuboctahedra. All Tm–Ni bond lengths are 3.11 Å. All Tm–As bond lengths are 2.96 Å. Ni is bonded in a 3-coordinate geometry to six Tm and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. As is bonded in a 3-coordinate geometry to six Tm and three equivalent Ni atoms.