Materials Data on Eu(ScSe2)2 by Materials Project

Abstract

Eu(ScSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 2.95–3.13 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Sc–Se bond distances ranging from 2.58–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Sc–Se bond distances ranging from 2.57–2.63 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Eu2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SeEu2Sc3 square pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Sc3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Eu2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SeEu2Sc3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three equivalent Sc3+ atoms.