CaN6 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one N(1), one N(10), one N(11), one N(12), one N(2), one N(7), one N(8), and one N(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one N(1), one N(10), one N(11), one N(12), one N(2), one N(7), one N(8), and one N(9) atom. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(3) atom. In the third N site, N(3) is bonded in a linear geometry to one N(12) and one N(2) atom. In the fourth N site, N(4) is bonded in a linear geometry to one N(1) and one N(11) atom. In the fifth N site, N(5) is bonded in a linear geometry to one N(8) and one N(9) atom. In the sixth N site, N(6) is bonded in a linear geometry to one N(10) and one N(7) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(6) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(5) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(5) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(6) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(4) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(3) atom.
CaN6 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one N(1), one N(10), one N(11), one N(12), one N(2), one N(7), one N(8), and one N(9) atom. The Ca(1)-N(1) bond length is 2.51 Å. The Ca(1)-N(10) bond length is 2.68 Å. The Ca(1)-N(11) bond length is 2.56 Å. The Ca(1)-N(12) bond length is 2.52 Å. The Ca(1)-N(2) bond length is 2.52 Å. The Ca(1)-N(7) bond length is 2.61 Å. The Ca(1)-N(8) bond length is 2.59 Å. The Ca(1)-N(9) bond length is 2.70 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one N(1), one N(10), one N(11), one N(12), one N(2), one N(7), one N(8), and one N(9) atom. The Ca(2)-N(1) bond length is 2.62 Å. The Ca(2)-N(10) bond length is 2.60 Å. The Ca(2)-N(11) bond length is 2.62 Å. The Ca(2)-N(12) bond length is 2.65 Å. The Ca(2)-N(2) bond length is 2.63 Å. The Ca(2)-N(7) bond length is 2.56 Å. The Ca(2)-N(8) bond length is 2.62 Å. The Ca(2)-N(9) bond length is 2.57 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(4) atom. The N(1)-N(4) bond length is 1.20 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(3) atom. The N(2)-N(3) bond length is 1.18 Å. In the third N site, N(3) is bonded in a linear geometry to one N(12) and one N(2) atom. The N(3)-N(12) bond length is 1.27 Å. In the fourth N site, N(4) is bonded in a linear geometry to one N(1) and one N(11) atom. The N(4)-N(11) bond length is 1.22 Å. In the fifth N site, N(5) is bonded in a linear geometry to one N(8) and one N(9) atom. The N(5)-N(8) bond length is 1.15 Å. The N(5)-N(9) bond length is 1.19 Å. In the sixth N site, N(6) is bonded in a linear geometry to one N(10) and one N(7) atom. The N(6)-N(10) bond length is 1.09 Å. The N(6)-N(7) bond length is 1.21 Å. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(6) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(5) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(5) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(6) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(4) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Ca(1), one Ca(2), and one N(3) atom.