Materials Data on Ba(DySe2)2 by Materials Project

Abstract

Ba(DySe2)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 3.34–3.54 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Dy–Se bond distances ranging from 2.84–2.91 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Dy–Se bond distances ranging from 2.84–2.93 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Dy3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Dy3 trigonal bipyramids.