Materials Data on Ca2ZnGa3 by Materials Project

Ca2ZnGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Zn and nine Ga atoms. There are one shorter (3.24 Å) and two longer (3.33 Å) Ca–Zn bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.10–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Zn and nine Ga atoms. There are two shorter (3.12 Å) and one longer (3.21 Å) Ca–Zn bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.10–3.33 Å. Zn is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are a spread of Zn–Ga bond distances ranging from 2.61–2.85 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Zn, and three Ga atoms. There are two shorter (2.64 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, two equivalent Zn, and two Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Zn, and three Ga atoms.