Materials Data on CaSnAu by Materials Project

Abstract

CaAuSn crystallizes in the orthorhombic Imm2 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 six equivalent Au and six equivalent Sn atoms. There are four shorter (3.35 Å) and two longer (3.48 Å) Ca–Au bond lengths. There are four shorter (3.30 Å) and two longer (3.31 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are two shorter (3.24 Å) and four longer (3.35 Å) Ca–Au bond lengths. There are two shorter (3.42 Å) and four longer (3.43 Å) Ca–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three equivalent Sn atoms. The Au–Au bond length is 3.28 Å. There are two shorter (2.79 Å) and one longer (2.80 Å) Au–Sn bond lengths. Sn is bonded in a 3-coordinate geometry to six Ca, three equivalent Au, and one Sn atom. The Sn–Sn bond length is 3.03 Å.