Ca2BN2Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1), three equivalent N(2), and two equivalent Cl(1) atoms to form distorted edge-sharing CaN4Cl2 octahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(2), two equivalent N(1), and three equivalent Cl(1) atoms. 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 tetrahedra that share corners with two equivalent N(1)Ca3B tetrahedra, corners with two equivalent N(2)Ca4B trigonal bipyramids, corners with six equivalent Cl(1)Ca5 trigonal bipyramids,  an edgeedge with one Cl(1)Ca5 trigonal bipyramid, and edges with two equivalent N(2)Ca4B trigonal bipyramids. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), and one B(1) atom to form distorted NCa4B trigonal bipyramids that share corners with two equivalent N(1)Ca3B tetrahedra, corners with two equivalent N(2)Ca4B trigonal bipyramids, corners with seven equivalent Cl(1)Ca5 trigonal bipyramids, edges with two equivalent N(1)Ca3B tetrahedra,  an edgeedge with one Cl(1)Ca5 trigonal bipyramid, and edges with two equivalent N(2)Ca4B trigonal bipyramids. Cl(1) is bonded to two equivalent Ca(1) and three equivalent Ca(2) atoms to form distorted ClCa5 trigonal bipyramids that share corners with six equivalent N(1)Ca3B tetrahedra, corners with seven equivalent N(2)Ca4B trigonal bipyramids,  an edgeedge with one N(1)Ca3B tetrahedra,  an edgeedge with one N(2)Ca4B trigonal bipyramid, and edges with four equivalent Cl(1)Ca5 trigonal bipyramids.
Ca2BN2Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1), three equivalent N(2), and two equivalent Cl(1) atoms to form distorted edge-sharing CaN4Cl2 octahedra. The Ca(1)-N(1) bond length is 2.41 Å. There are two shorter (2.42 Å) and one longer (2.56 Å) Ca(1)-N(2) bond length. Both Ca(1)-Cl(1) bond lengths are 2.94 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(2), two equivalent N(1), and three equivalent Cl(1) atoms. The Ca(2)-N(2) bond length is 2.57 Å. Both Ca(2)-N(1) bond lengths are 2.35 Å. There is one shorter (2.87 Å) and two longer (2.98 Å) Ca(2)-Cl(1) bond lengths. 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 1.34 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 tetrahedra that share corners with two equivalent N(1)Ca3B tetrahedra, corners with two equivalent N(2)Ca4B trigonal bipyramids, corners with six equivalent Cl(1)Ca5 trigonal bipyramids,  an edgeedge with one Cl(1)Ca5 trigonal bipyramid, and edges with two equivalent N(2)Ca4B trigonal bipyramids. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), and one B(1) atom to form distorted NCa4B trigonal bipyramids that share corners with two equivalent N(1)Ca3B tetrahedra, corners with two equivalent N(2)Ca4B trigonal bipyramids, corners with seven equivalent Cl(1)Ca5 trigonal bipyramids, edges with two equivalent N(1)Ca3B tetrahedra,  an edgeedge with one Cl(1)Ca5 trigonal bipyramid, and edges with two equivalent N(2)Ca4B trigonal bipyramids. Cl(1) is bonded to two equivalent Ca(1) and three equivalent Ca(2) atoms to form distorted ClCa5 trigonal bipyramids that share corners with six equivalent N(1)Ca3B tetrahedra, corners with seven equivalent N(2)Ca4B trigonal bipyramids,  an edgeedge with one N(1)Ca3B tetrahedra,  an edgeedge with one N(2)Ca4B trigonal bipyramid, and edges with four equivalent Cl(1)Ca5 trigonal bipyramids.