Ca4Mg4Fe3H22 crystallizes in the cubic P-43m space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent H(3) and six equivalent H(1) atoms. Mg(1) is bonded in a 4-coordinate geometry to one H(3) and three equivalent H(2) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent H(2) and four equivalent H(1) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one Fe(1) atom. In the second H site, H(2) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Fe(1) atom. In the third H site, H(3) is bonded to three equivalent Ca(1) and one Mg(1) atom to form distorted edge-sharing HCa3Mg tetrahedra.
Ca4Mg4Fe3H22 crystallizes in the cubic P-43m space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent H(3) and six equivalent H(1) atoms. All Ca(1)-H(3) bond lengths are 2.38 Å. All Ca(1)-H(1) bond lengths are 2.42 Å. Mg(1) is bonded in a 4-coordinate geometry to one H(3) and three equivalent H(2) atoms. The Mg(1)-H(3) bond length is 1.86 Å. All Mg(1)-H(2) bond lengths are 2.04 Å. Fe(1) is bonded in an octahedral geometry to two equivalent H(2) and four equivalent H(1) atoms. Both Fe(1)-H(2) bond lengths are 1.58 Å. All Fe(1)-H(1) bond lengths are 1.58 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one Fe(1) atom. In the second H site, H(2) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Fe(1) atom. In the third H site, H(3) is bonded to three equivalent Ca(1) and one Mg(1) atom to form distorted edge-sharing HCa3Mg tetrahedra.