Materials Data on Ba2Ga7Ag by Materials Project

Abstract

Ba2AgGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to two equivalent Ag and fourteen Ga atoms. Both Ba–Ag bond lengths are 3.61 Å. There are a spread of Ba–Ga bond distances ranging from 3.52–3.61 Å. Ag is bonded in a 12-coordinate geometry to four equivalent Ba and eight Ga atoms. There are four shorter (2.70 Å) and four longer (3.27 Å) Ag–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ba, two equivalent Ag, and three Ga atoms. There are one shorter (2.67 Å) and two longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ba and five Ga atoms. All Ga–Ga bond lengths are 2.71 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent Ba, four equivalent Ag, and four equivalent Ga atoms to form a mixture of distorted corner and face-sharing GaBa4Ga4Ag4 cuboctahedra. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Ga atoms.