Results for “Tb5Ir3” | Engineering Papers

DOE OSTI2020

Materials Data on Tb5Ir3 by Materials Project

Tb5Ir3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to six equivalent Ir atoms to form a mixture of distorted edge, face, and corner-sharing TbIr6 octahedra. The corner-sharing octahedral tilt angles are 36°. All Tb–Ir bond lengths are 3.02 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.87–3.32 Å. Ir is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tb5Ir3 by Materials Project

Tb5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to five Ir atoms to form distorted TbIr5 trigonal bipyramids that share corners with four equivalent TbIr4 tetrahedra, corners with eleven equivalent TbIr5 trigonal bipyramids, an edgeedge with one TbIr4 tetrahedra, edges with six equivalent TbIr5 trigonal bipyramids, and faces with two equivalent TbIr5 trigonal bipyramids. There are a spread of Tb–Ir bond distances ranging from 2.90–3.16 Å. In the second Tb site, Tb is bonded to four equivalent Ir atoms to form TbIr4 tetrahedra that share corners with sixteen equivalent TbIr5 trigonal bipyramids, edges with two equivalent TbIr4 tetrahedra, and edges with four equivalent TbIr5 trigonal bipyramids. All Tb–Ir bond lengths are 2.87 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Tb atoms.

36 MATERIALS SCIENCE↗