Materials Data on BaCd3Ga by Materials Project

Abstract

BaCd3Ga crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Cd and four equivalent Ga atoms. There are a spread of Ba–Cd bond distances ranging from 3.69–3.90 Å. All Ba–Ga bond lengths are 3.73 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Cd, and two equivalent Ga atoms. Both Cd–Cd bond lengths are 2.97 Å. Both Cd–Ga bond lengths are 2.82 Å. In the second Cd site, Cd is bonded in a 1-coordinate geometry to four equivalent Ba, four equivalent Cd, and one Ga atom. The Cd–Ga bond length is 2.71 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Ba and five Cd atoms.