Ca5Sn3H crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Sn(1) and four equivalent Sn(2) atoms to form distorted corner-sharing CaSn6 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to two equivalent Sn(1), three equivalent Sn(2), and one H(1) atom. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to two equivalent Ca(1) and eight equivalent Ca(2) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), six equivalent Ca(2), and one Sn(2) atom. H(1) is bonded in a tetrahedral geometry to four equivalent Ca(2) atoms.
Ca5Sn3H crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Sn(1) and four equivalent Sn(2) atoms to form distorted corner-sharing CaSn6 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. Both Ca(1)-Sn(1) bond lengths are 3.73 Å. All Ca(1)-Sn(2) bond lengths are 3.23 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to two equivalent Sn(1), three equivalent Sn(2), and one H(1) atom. Both Ca(2)-Sn(1) bond lengths are 3.40 Å. There are two shorter (3.28 Å) and one longer (3.34 Å) Ca(2)-Sn(2) bond length. The Ca(2)-H(1) bond length is 2.38 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to two equivalent Ca(1) and eight equivalent Ca(2) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), six equivalent Ca(2), and one Sn(2) atom. The Sn(2)-Sn(2) bond length is 2.92 Å. H(1) is bonded in a tetrahedral geometry to four equivalent Ca(2) atoms.