Materials Data on Ca20(CdGa3)3 by Materials Project

Abstract

Ca20(CdGa3)3 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to one Cd and four Ga atoms to form distorted CaCdGa4 trigonal bipyramids that share corners with twelve CaCdGa4 trigonal bipyramids, edges with seven CaCdGa4 trigonal bipyramids, and a faceface with one CaCd2Ga3 trigonal bipyramid. The Ca–Cd bond length is 3.45 Å. There are a spread of Ca–Ga bond distances ranging from 3.15–3.31 Å. In the second Ca site, Ca is bonded to two Cd and three equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing CaCd2Ga3 trigonal bipyramids. Both Ca–Cd bond lengths are 3.41 Å. There are a spread of Ca–Ga bond distances ranging from 3.14–3.23 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to two Cd and four equivalent Ga atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Ca–Cd bond lengths. All Ca–Ga bond lengths are 3.25 Å. In the fourth Ca site, Ca is bonded in a 4-coordinate geometry to one Cd and five Ga atoms. The Ca–Cd bond length is 3.73 Å. There are four shorter (3.27 Å) and one longer (3.64 Å) Ca–Ga bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Cd site, Cd is bonded in a distorted q6 geometry to ten Ca atoms. In the third Cd site, Cd is bonded in a 10-coordinate geometry to ten Ca atoms. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Ca and one Ga atom. The Ga–Ga bond length is 2.61 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Ca atoms.