Ca2BN2H crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), and three equivalent H(1) atoms. In the second Ca site, Ca(2) is bonded to two equivalent N(1), three equivalent N(2), and one H(1) atom to form distorted edge-sharing CaHN5 octahedra. B(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), and one B(1) atom to form distorted NCa3B trigonal pyramids that share corners with five equivalent H(1)Ca4 tetrahedra and corners with two equivalent N(1)Ca3B trigonal pyramids. In the second N site, N(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1), three equivalent Ca(2), and one B(1) atom. H(1) is bonded to one Ca(2) and three equivalent Ca(1) atoms to form HCa4 tetrahedra that share corners with two equivalent H(1)Ca4 tetrahedra, corners with five equivalent N(1)Ca3B trigonal pyramids, and edges with two equivalent H(1)Ca4 tetrahedra.
Ca2BN2H crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), and three equivalent H(1) atoms. The Ca(1)-N(1) bond length is 2.34 Å. Both Ca(1)-N(2) bond lengths are 2.57 Å. There are two shorter (2.35 Å) and one longer (2.37 Å) Ca(1)-H(1) bond length. In the second Ca site, Ca(2) is bonded to two equivalent N(1), three equivalent N(2), and one H(1) atom to form distorted edge-sharing CaHN5 octahedra. Both Ca(2)-N(1) bond lengths are 2.39 Å. There is one shorter (2.48 Å) and two longer (2.62 Å) Ca(2)-N(2) bond lengths. The Ca(2)-H(1) bond length is 2.48 Å. B(1) is bonded in a linear geometry to one N(1) and one N(2) atom. The B(1)-N(1) bond length is 1.32 Å. The B(1)-N(2) bond length is 1.35 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), and one B(1) atom to form distorted NCa3B trigonal pyramids that share corners with five equivalent H(1)Ca4 tetrahedra and corners with two equivalent N(1)Ca3B trigonal pyramids. In the second N site, N(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1), three equivalent Ca(2), and one B(1) atom. H(1) is bonded to one Ca(2) and three equivalent Ca(1) atoms to form HCa4 tetrahedra that share corners with two equivalent H(1)Ca4 tetrahedra, corners with five equivalent N(1)Ca3B trigonal pyramids, and edges with two equivalent H(1)Ca4 tetrahedra.