CaB12H12 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydridoboron(2.) (singlet) molecules and four Ca(BH)10 clusters. In each Ca(BH)10 cluster, Ca(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(3), two equivalent H(4), two equivalent H(5), and two equivalent H(6) atoms. There are five inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one H(1) atom. In the second B site, B(3) is bonded in a single-bond geometry to one H(3) atom. In the third B site, B(4) is bonded in a single-bond geometry to one H(4) atom. In the fourth B site, B(5) is bonded in a single-bond geometry to one H(5) atom. In the fifth B site, B(6) is bonded in a single-bond geometry to one H(6) atom. There are five inequivalent H sites. In the first H site, H(4) is bonded in a water-like geometry to one Ca(1) and one B(4) atom. In the second H site, H(5) is bonded in a distorted single-bond geometry to one Ca(1) and one B(5) atom. In the third H site, H(6) is bonded in a distorted water-like geometry to one Ca(1) and one B(6) atom. In the fourth H site, H(1) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the fifth H site, H(3) is bonded in a single-bond geometry to one Ca(1) and one B(3) atom.
CaB12H12 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydridoboron(2.) (singlet) molecules and four Ca(BH)10 clusters. In each Ca(BH)10 cluster, Ca(1) is bonded in a 10-coordinate geometry to two equivalent H(1), two equivalent H(3), two equivalent H(4), two equivalent H(5), and two equivalent H(6) atoms. Both Ca(1)-H(1) bond lengths are 2.34 Å. Both Ca(1)-H(3) bond lengths are 2.74 Å. Both Ca(1)-H(4) bond lengths are 2.34 Å. Both Ca(1)-H(5) bond lengths are 2.58 Å. Both Ca(1)-H(6) bond lengths are 2.41 Å. There are five inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one H(1) atom. The B(1)-H(1) bond length is 1.20 Å. In the second B site, B(3) is bonded in a single-bond geometry to one H(3) atom. The B(3)-H(3) bond length is 1.20 Å. In the third B site, B(4) is bonded in a single-bond geometry to one H(4) atom. The B(4)-H(4) bond length is 1.20 Å. In the fourth B site, B(5) is bonded in a single-bond geometry to one H(5) atom. The B(5)-H(5) bond length is 1.20 Å. In the fifth B site, B(6) is bonded in a single-bond geometry to one H(6) atom. The B(6)-H(6) bond length is 1.20 Å. There are five inequivalent H sites. In the first H site, H(4) is bonded in a water-like geometry to one Ca(1) and one B(4) atom. In the second H site, H(5) is bonded in a distorted single-bond geometry to one Ca(1) and one B(5) atom. In the third H site, H(6) is bonded in a distorted water-like geometry to one Ca(1) and one B(6) atom. In the fourth H site, H(1) is bonded in a distorted water-like geometry to one Ca(1) and one B(1) atom. In the fifth H site, H(3) is bonded in a single-bond geometry to one Ca(1) and one B(3) atom.