Materials Data on Ba2GaAsSe5 by Materials Project

Abstract

Ba2GaAsSe5 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 3.42–3.51 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.38–2.47 Å. As3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.44 Å) and two longer (2.50 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ba2+ and one As3+ atom to form distorted SeBa4As square pyramids that share corners with four equivalent SeBa4As square pyramids and edges with four equivalent SeBa4Ga square pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ga3+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ga3+ atom to form distorted SeBa4Ga square pyramids that share corners with four equivalent SeBa4Ga square pyramids and edges with four equivalent SeBa4As square pyramids.