Cs3MnH5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted linear geometry to two equivalent H(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent H(2) and six equivalent H(1) atoms. Mn(1) is bonded in a tetrahedral geometry to four equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to three equivalent Cs(2) and one Mn(1) atom. In the second H site, H(2) is bonded to two equivalent Cs(1) and four equivalent Cs(2) atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°.
Cs3MnH5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted linear geometry to two equivalent H(2) atoms. Both Cs(1)-H(2) bond lengths are 3.14 Å. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent H(2) and six equivalent H(1) atoms. Both Cs(2)-H(2) bond lengths are 3.06 Å. There are two shorter (3.13 Å) and four longer (3.30 Å) Cs(2)-H(1) bond lengths. Mn(1) is bonded in a tetrahedral geometry to four equivalent H(1) atoms. All Mn(1)-H(1) bond lengths are 1.77 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to three equivalent Cs(2) and one Mn(1) atom. In the second H site, H(2) is bonded to two equivalent Cs(1) and four equivalent Cs(2) atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°.