Materials Data on Tb10YbSe16 by Materials Project

Abstract

YbTb10Se16 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Yb2+ is bonded to eight Se2- atoms to form distorted YbSe8 hexagonal bipyramids that share corners with four equivalent TbSe8 hexagonal bipyramids and faces with four equivalent TbSe8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.15 Å) Yb–Se bond lengths. There are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to eight Se2- atoms to form distorted TbSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with two equivalent TbSe8 hexagonal bipyramids, edges with two equivalent TbSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with two equivalent TbSe8 hexagonal bipyramids. There are a spread of Tb–Se bond distances ranging from 2.88–3.18 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.16 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.23 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing SeTb5 square pyramids. In the second Se2- site, Se2- is bonded to five Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeTb5 square pyramids. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to one Yb2+ and five Tb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Yb2+ and five Tb3+ atoms.