Ca4N4Te crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(4), two equivalent N(2), two equivalent N(3), and one Te(1) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), and three equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(4), and three equivalent Te(1) atoms. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one N(2), two equivalent N(1), two equivalent N(4), and two equivalent Te(1) atoms. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one N(1) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), two equivalent Ca(3), two equivalent Ca(4), and one N(4) atom. In the third N site, N(2) is bonded in a 6-coordinate geometry to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom. In the fourth N site, N(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), and one N(2) atom. Te(1) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(4), and three equivalent Ca(3) atoms.
Ca4N4Te crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(4), two equivalent N(2), two equivalent N(3), and one Te(1) atom. The Ca(1)-N(4) bond length is 2.21 Å. Both Ca(1)-N(2) bond lengths are 2.48 Å. Both Ca(1)-N(3) bond lengths are 2.45 Å. The Ca(1)-Te(1) bond length is 3.32 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), and three equivalent N(3) atoms. The Ca(2)-N(1) bond length is 2.30 Å. Both Ca(2)-N(2) bond lengths are 2.54 Å. There is one shorter (2.28 Å) and two longer (2.59 Å) Ca(2)-N(3) bond lengths. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(4), and three equivalent Te(1) atoms. Both Ca(3)-N(1) bond lengths are 2.46 Å. Both Ca(3)-N(4) bond lengths are 2.55 Å. There are two shorter (3.34 Å) and one longer (3.38 Å) Ca(3)-Te(1) bond length. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one N(2), two equivalent N(1), two equivalent N(4), and two equivalent Te(1) atoms. The Ca(4)-N(2) bond length is 2.22 Å. Both Ca(4)-N(1) bond lengths are 2.58 Å. Both Ca(4)-N(4) bond lengths are 2.51 Å. Both Ca(4)-Te(1) bond lengths are 3.39 Å. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one N(1) atom. The N(4)-N(1) bond length is 1.36 Å. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), two equivalent Ca(3), two equivalent Ca(4), and one N(4) atom. In the third N site, N(2) is bonded in a 6-coordinate geometry to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom. The N(2)-N(3) bond length is 1.33 Å. In the fourth N site, N(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), and one N(2) atom. Te(1) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(4), and three equivalent Ca(3) atoms.