Ca3B3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(4), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing BN4 tetrahedra. In the second B site, B(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing BN4 tetrahedra. In the third B site, B(3) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), one B(1), one B(2), and one B(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one B(2), and one B(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent B(1) atoms. In the fourth N site, N(4) is bonded to one Ca(1), one Ca(2), one Ca(3), and two equivalent B(2) atoms to form edge-sharing NCa3B2 trigonal bipyramids. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), one B(1), and one B(3) atom.
Ca3B3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. The Ca(1)-N(1) bond length is 2.60 Å. The Ca(1)-N(3) bond length is 2.42 Å. The Ca(1)-N(4) bond length is 2.29 Å. The Ca(1)-N(5) bond length is 2.70 Å. There is one shorter (2.34 Å) and one longer (2.58 Å) Ca(1)-N(2) bond length. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(5) atoms. The Ca(2)-N(3) bond length is 2.36 Å. The Ca(2)-N(4) bond length is 2.26 Å. There is one shorter (2.46 Å) and one longer (2.70 Å) Ca(2)-N(5) bond length. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(4), two equivalent N(3), and two equivalent N(5) atoms. The Ca(3)-N(1) bond length is 2.74 Å. The Ca(3)-N(2) bond length is 2.39 Å. The Ca(3)-N(4) bond length is 2.32 Å. There is one shorter (2.34 Å) and one longer (2.69 Å) Ca(3)-N(3) bond length. There is one shorter (2.97 Å) and one longer (2.99 Å) Ca(3)-N(5) bond length. There are three inequivalent B sites. In the first B site, B(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing BN4 tetrahedra. The B(1)-N(1) bond length is 1.64 Å. The B(1)-N(5) bond length is 1.69 Å. There is one shorter (1.58 Å) and one longer (1.61 Å) B(1)-N(3) bond length. In the second B site, B(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing BN4 tetrahedra. The B(2)-N(1) bond length is 1.70 Å. The B(2)-N(2) bond length is 1.60 Å. There is one shorter (1.54 Å) and one longer (1.58 Å) B(2)-N(4) bond length. In the third B site, B(3) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(5) atom. The B(3)-N(1) bond length is 1.53 Å. The B(3)-N(2) bond length is 1.49 Å. The B(3)-N(5) bond length is 1.49 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), one B(1), one B(2), and one B(3) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), one B(2), and one B(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), and two equivalent B(1) atoms. In the fourth N site, N(4) is bonded to one Ca(1), one Ca(2), one Ca(3), and two equivalent B(2) atoms to form edge-sharing NCa3B2 trigonal bipyramids. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), one B(1), and one B(3) atom.