Materials Data on Ba(YSe2)2 by Materials Project

Abstract

Ba(YSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.53 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Y–Se bond distances ranging from 2.83–2.91 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Y3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Y3 square pyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Y3 trigonal bipyramids.