Ca2BiN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms. Bi(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Bi(1) atoms to form distorted NCa4Bi2 octahedra that share corners with six equivalent N(2)Ca5Bi octahedra, faces with two equivalent N(3)Ca4Bi2 octahedra, and faces with two equivalent N(2)Ca5Bi octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the second N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), and one Bi(1) atom. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Bi(1) atom to form distorted NCa5Bi octahedra that share corners with two equivalent N(2)Ca5Bi octahedra, corners with six equivalent N(3)Ca4Bi2 octahedra, edges with three equivalent N(2)Ca5Bi octahedra, and faces with two equivalent N(3)Ca4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 18-58°.
Ca2BiN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent N(2) atoms. There is one shorter (2.31 Å) and one longer (2.65 Å) Ca(1)-N(1) bond length. Both Ca(1)-N(3) bond lengths are 2.90 Å. There is one shorter (2.49 Å) and two longer (3.01 Å) Ca(1)-N(2) bond lengths. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms. There is one shorter (2.35 Å) and one longer (2.73 Å) Ca(2)-N(2) bond length. Both Ca(2)-N(3) bond lengths are 2.50 Å. There is one shorter (2.80 Å) and two longer (3.12 Å) Ca(2)-N(1) bond lengths. Bi(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. The Bi(1)-N(1) bond length is 2.11 Å. The Bi(1)-N(2) bond length is 2.11 Å. Both Bi(1)-N(3) bond lengths are 2.17 Å. There are three inequivalent N sites. In the first N site, N(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Bi(1) atoms to form distorted NCa4Bi2 octahedra that share corners with six equivalent N(2)Ca5Bi octahedra, faces with two equivalent N(3)Ca4Bi2 octahedra, and faces with two equivalent N(2)Ca5Bi octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the second N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), and one Bi(1) atom. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Bi(1) atom to form distorted NCa5Bi octahedra that share corners with two equivalent N(2)Ca5Bi octahedra, corners with six equivalent N(3)Ca4Bi2 octahedra, edges with three equivalent N(2)Ca5Bi octahedra, and faces with two equivalent N(3)Ca4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 18-58°.