Materials Data on Ca65Ga24Sn19 by Materials Project

Abstract

Ca65Ga24Sn19 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are fourteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to one Ca, two Ga, and two Sn atoms. The Ca–Ca bond length is 3.83 Å. There are one shorter (3.14 Å) and one longer (3.16 Å) Ca–Ga bond lengths. There are one shorter (3.27 Å) and one longer (3.31 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 5-coordinate geometry to two equivalent Ga and three Sn atoms. Both Ca–Ga bond lengths are 3.18 Å. There are two shorter (3.36 Å) and one longer (3.66 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a distorted square co-planar geometry to one Ca, two Ga, and two equivalent Sn atoms. The Ca–Ca bond length is 3.85 Å. There are one shorter (3.14 Å) and one longer (3.16 Å) Ca–Ga bond lengths. Both Ca–Sn bond lengths are 3.31 Å. In the fourth Ca site, Ca is bonded to two Ga and three Sn atoms to form distorted CaGa2Sn3 trigonal bipyramids that share corners with two equivalent CaSn6 octahedra, corners with three equivalent CaGa2Sn3 trigonal bipyramids, and faces with two equivalent CaGa2Sn3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are one shorter (3.18 Å) and one longer (3.20 Å) Ca–Ga bond lengths. There are two shorter (3.32 Å) and one longer (3.64 Å) Ca–Sn bond lengths. In the fifth Ca site, Ca is bonded in a distorted square co-planar geometry to one Ca, two Ga, and two equivalent Sn atoms. The Ca–Ca bond length is 3.85 Å. Both Ca–Ga bond lengths are 3.15 Å. Both Ca–Sn bond lengths are 3.30 Å. In the sixth Ca site, Ca is bonded in an octahedral geometry to six equivalent Sn atoms. All Ca–Sn bond lengths are 3.52 Å. In the seventh Ca site, Ca is bonded to six Sn atoms to form distorted corner-sharing CaSn6 octahedra. There are three shorter (3.40 Å) and three longer (3.58 Å) Ca–Sn bond lengths. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to three Ga and three equivalent Sn atoms. All Ca–Ga bond lengths are 3.22 Å. There are one shorter (3.30 Å) and two longer (3.31 Å) Ca–Sn bond lengths. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to three Ga and three Sn atoms. There are two shorter (3.22 Å) and one longer (3.24 Å) Ca–Ga bond lengths. There are two shorter (3.25 Å) and one longer (3.37 Å) Ca–Sn bond lengths. In the tenth Ca site, Ca is bonded in a 6-coordinate geometry to three Ga and three Sn atoms. There are one shorter (3.21 Å) and two longer (3.24 Å) Ca–Ga bond lengths. There are one shorter (3.22 Å) and two longer (3.33 Å) Ca–Sn bond lengths. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent Ga and three equivalent Sn atoms. All Ca–Ga bond lengths are 3.23 Å. All Ca–Sn bond lengths are 3.30 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent Ga and three equivalent Sn atoms. All Ca–Ga bond lengths are 3.24 Å. All Ca–Sn bond lengths are 3.28 Å. In the thirteenth Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent Ga and three equivalent Sn atoms. All Ca–Ga bond lengths are 3.21 Å. All Ca–Sn bond lengths are 3.32 Å. In the fourteenth Ca site, Ca is bonded in a cuboctahedral geometry to twelve Ca atoms. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are two shorter (2.71 Å) and one longer (2.72 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. All Ga–Ga bond lengths are 2.72 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are two shorter (2.71 Å) and one longer (2.73 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three equivalent Ga atoms. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three equivalent Ga atoms. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Ca atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Ca atoms. In the fourth Sn site, Sn is bonded in a cuboctahedral geometry to twelve Ca atoms.