Materials Data on Ca3Ga8 by Materials Project

Abstract

Ca3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ga atoms to form a mixture of face and edge-sharing CaGa12 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.31 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 10-coordinate geometry to fourteen Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.28–3.48 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ca and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCa4Ga8 cuboctahedra. There are four shorter (2.65 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms.