Materials Data on Ba2GeAs2 by Materials Project

Abstract

Ba2GeAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ba–As bond distances ranging from 3.29–3.72 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form edge-sharing BaAs6 octahedra. There are a spread of Ba–As bond distances ranging from 3.33–3.53 Å. Ge2+ is bonded in a bent 120 degrees geometry to two As3- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Ge–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Ba2+ and one Ge2+ atom to form a mixture of distorted corner and edge-sharing AsBa6Ge pentagonal bipyramids. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge2+ atom.