Materials Data on Sr(TbSe2)2 by Materials Project

Abstract

Sr(TbSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.20–3.54 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Tb–Se bond distances ranging from 2.85–2.92 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Tb–Se bond distances ranging from 2.83–2.93 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sr2+ and three Tb3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Tb3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Tb3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Tb3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Tb3+ atoms.