Ca(BH4)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 12-coordinate geometry to two equivalent H(3), two equivalent H(4), four equivalent H(1), and four equivalent H(2) atoms. B(1) is bonded in a tetrahedral geometry to one H(1), one H(2), one H(3), and one H(4) atom. There are four inequivalent H sites. In the first H site, H(3) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the second H site, H(4) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the third H site, H(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one B(1) atom. In the fourth H site, H(2) is bonded in a single-bond geometry to two equivalent Ca(1) and one B(1) atom.
Ca(BH4)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 12-coordinate geometry to two equivalent H(3), two equivalent H(4), four equivalent H(1), and four equivalent H(2) atoms. Both Ca(1)-H(3) bond lengths are 2.29 Å. Both Ca(1)-H(4) bond lengths are 2.33 Å. There are two shorter (2.37 Å) and two longer (2.55 Å) Ca(1)-H(1) bond lengths. There are two shorter (2.52 Å) and two longer (2.75 Å) Ca(1)-H(2) bond lengths. B(1) is bonded in a tetrahedral geometry to one H(1), one H(2), one H(3), and one H(4) atom. The B(1)-H(1) bond length is 1.23 Å. The B(1)-H(2) bond length is 1.23 Å. The B(1)-H(3) bond length is 1.23 Å. The B(1)-H(4) bond length is 1.22 Å. There are four inequivalent H sites. In the first H site, H(3) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the second H site, H(4) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the third H site, H(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one B(1) atom. In the fourth H site, H(2) is bonded in a single-bond geometry to two equivalent Ca(1) and one B(1) atom.