Ca2CrN3 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one N(1), one N(3), and two equivalent N(4) atoms. In the third Ca site, Ca(3) is bonded to one N(2), two equivalent N(3), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a trigonal planar geometry to one N(3) and two equivalent N(1) atoms. In the second Cr site, Cr(2) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(4) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Cr(1) atom. In the second N site, N(2) is bonded in a square co-planar geometry to one Ca(3), two equivalent Ca(1), and one Cr(2) atom. In the third N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Cr(1) atom to form distorted corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth N site, N(4) is bonded in a distorted square co-planar geometry to one Ca(3), two equivalent Ca(2), and one Cr(2) atom.
Ca2CrN3 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. The Ca(1)-N(3) bond length is 2.59 Å. Both Ca(1)-N(1) bond lengths are 2.54 Å. Both Ca(1)-N(2) bond lengths are 2.48 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one N(1), one N(3), and two equivalent N(4) atoms. The Ca(2)-N(1) bond length is 2.41 Å. The Ca(2)-N(3) bond length is 2.38 Å. Both Ca(2)-N(4) bond lengths are 2.50 Å. In the third Ca site, Ca(3) is bonded to one N(2), two equivalent N(3), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. The Ca(3)-N(2) bond length is 2.39 Å. Both Ca(3)-N(3) bond lengths are 2.49 Å. Both Ca(3)-N(4) bond lengths are 2.52 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a trigonal planar geometry to one N(3) and two equivalent N(1) atoms. The Cr(1)-N(3) bond length is 1.82 Å. Both Cr(1)-N(1) bond lengths are 1.67 Å. In the second Cr site, Cr(2) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(4) atoms. The Cr(2)-N(2) bond length is 1.72 Å. Both Cr(2)-N(4) bond lengths are 1.72 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one Cr(1) atom. In the second N site, N(2) is bonded in a square co-planar geometry to one Ca(3), two equivalent Ca(1), and one Cr(2) atom. In the third N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Cr(1) atom to form distorted corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth N site, N(4) is bonded in a distorted square co-planar geometry to one Ca(3), two equivalent Ca(2), and one Cr(2) atom.