DOI: 10.17188/1274697
title: Materials Data on Ca28Ga11 by Materials Project

description: Ca28Ga11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are fifteen inequivalent Ca sites. In the first Ca site, Ca is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing CaGa4 tetrahedra. There are a spread of Ca–Ga bond distances ranging from 3.05–3.36 Å. In the second Ca site, Ca is bonded in a trigonal planar geometry to three Ga atoms. There are one shorter (3.13 Å) and two longer (3.15 Å) Ca–Ga bond lengths. In the third Ca site, Ca is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing CaGa4 tetrahedra. There are a spread of Ca–Ga bond distances ranging from 3.09–3.48 Å. In the fourth Ca site, Ca is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing CaGa4 tetrahedra. There are a spread of Ca–Ga bond distances ranging from 3.07–3.35 Å. In the fifth Ca site, Ca is bonded in a distorted single-bond geometry to three Ga atoms. There are one shorter (3.05 Å) and two longer (3.57 Å) Ca–Ga bond lengths. In the sixth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to three Ga atoms. There are one shorter (3.06 Å) and two longer (3.45 Å) Ca–Ga bond lengths. In the seventh Ca site, Ca is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing CaGa4 tetrahedra. There are a spread of Ca–Ga bond distances ranging from 3.07–3.33 Å. In the eighth Ca site, Ca is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing CaGa4 tetrahedra. There are two shorter (3.05 Å) and two longer (3.36 Å) Ca–Ga bond lengths. In the ninth Ca site, Ca is bonded in a distorted trigonal planar geometry to three Ga atoms. There are one shorter (3.16 Å) and two longer (3.23 Å) Ca–Ga bond lengths. In the tenth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to three Ga atoms. There are one shorter (3.08 Å) and two longer (3.19 Å) Ca–Ga bond lengths. In the eleventh Ca site, Ca is bonded in a trigonal planar geometry to three equivalent Ga atoms. There are one shorter (3.09 Å) and two longer (3.13 Å) Ca–Ga bond lengths. In the twelfth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to three Ga atoms. There are one shorter (3.10 Å) and two longer (3.24 Å) Ca–Ga bond lengths. In the thirteenth Ca site, Ca is bonded in a distorted trigonal planar geometry to three Ga atoms. There are one shorter (3.13 Å) and two longer (3.28 Å) Ca–Ga bond lengths. In the fourteenth Ca site, Ca is bonded in a single-bond geometry to one Ga atom. The Ca–Ga bond length is 3.04 Å. In the fifteenth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to three Ga atoms. There are one shorter (3.08 Å) and two longer (3.36 Å) Ca–Ga bond lengths. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Ca atoms. In the third Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Ca atoms. In the fourth Ga site, Ga is bonded in a 7-coordinate geometry to seven Ca atoms. In the fifth Ga site, Ga is bonded in a body-centered cubic geometry to eight Ca atoms. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to nine Ca atoms.