Materials Data on Ca5Sn3H by Materials Project

Ca5Sn3H crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six Sn atoms to form distorted corner-sharing CaSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are four shorter (3.23 Å) and two longer (3.74 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a distorted single-bond geometry to five Sn and one H atom. There are a spread of Ca–Sn bond distances ranging from 3.30–3.40 Å. The Ca–H bond length is 2.38 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.95 Å. H is bonded in a tetrahedral geometry to four equivalent Ca atoms.