Materials Data on Y6NiBr10 by Materials Project
Y6NiBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing YNiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Ni bond length is 2.63 Å. There are a spread of Y–Br bond distances ranging from 2.91–3.07 Å. In the second Y site, Y is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing YNiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Ni bond length is 2.65 Å. There are a spread of Y–Br bond distances ranging from 2.83–3.07 Å. In the third Y site, Y is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing YNiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Y–Ni bond length is 2.65 Å. There are a spread of Y–Br bond distances ranging from 2.82–3.07 Å. Ni is bonded in an octahedral geometry to six Y atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Y atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the fourth Br site, Br is bonded in a see-saw-like geometry to four Y atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to three Y atoms.