CaB2H2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent B(1), two equivalent H(1), and two equivalent H(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to six equivalent Ca(1) and two equivalent B(1) atoms. In the second B site, B(2) is bonded in a water-like geometry to one H(1) and one H(2) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted T-shaped geometry to two equivalent Ca(1) and one B(2) atom. In the second H site, H(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one B(2) atom.
CaB2H2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent B(1), two equivalent H(1), and two equivalent H(2) atoms. There are a spread of Ca(1)-B(1) bond distances ranging from 2.66-3.10 Å. There is one shorter (2.10 Å) and one longer (2.17 Å) Ca(1)-H(1) bond length. There is one shorter (2.22 Å) and one longer (2.30 Å) Ca(1)-H(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to six equivalent Ca(1) and two equivalent B(1) atoms. There is one shorter (1.68 Å) and one longer (1.70 Å) B(1)-B(1) bond length. In the second B site, B(2) is bonded in a water-like geometry to one H(1) and one H(2) atom. The B(2)-H(1) bond length is 1.24 Å. The B(2)-H(2) bond length is 1.24 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted T-shaped geometry to two equivalent Ca(1) and one B(2) atom. In the second H site, H(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one B(2) atom.