Ca7N6Te crystallizes in the orthorhombic Ibam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CaN4 trigonal pyramids that share corners with ten equivalent Ca(2)N5 trigonal bipyramids, corners with two equivalent Te(1)N4 trigonal pyramids, edges with two equivalent Ca(2)N5 trigonal bipyramids, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent Ca(2)N5 trigonal bipyramids,  a cornercorner with one Te(1)N4 trigonal pyramid, corners with five equivalent Ca(1)N4 trigonal pyramids, edges with five equivalent Ca(2)N5 trigonal bipyramids,  an edgeedge with one Ca(1)N4 trigonal pyramid, and  an edgeedge with one Te(1)N4 trigonal pyramid. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Te(1) atom to form NCa5Te octahedra that share corners with six equivalent N(1)Ca5Te octahedra, corners with four equivalent N(2)Ca6 pentagonal pyramids, edges with two equivalent N(1)Ca5Te octahedra, edges with two equivalent N(2)Ca6 pentagonal pyramids, and  a faceface with one N(1)Ca5Te octahedra. The corner-sharing octahedral tilt angles range from 32-72°. In the second N site, N(2) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form distorted NCa6 pentagonal pyramids that share corners with eight equivalent N(1)Ca5Te octahedra, edges with four equivalent N(1)Ca5Te octahedra, and edges with three equivalent N(2)Ca6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 26-76°. Te(1) is bonded to four equivalent N(1) atoms to form distorted TeN4 trigonal pyramids that share corners with four equivalent Ca(2)N5 trigonal bipyramids, corners with four equivalent Ca(1)N4 trigonal pyramids, and edges with four equivalent Ca(2)N5 trigonal bipyramids.
Ca7N6Te crystallizes in the orthorhombic Ibam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CaN4 trigonal pyramids that share corners with ten equivalent Ca(2)N5 trigonal bipyramids, corners with two equivalent Te(1)N4 trigonal pyramids, edges with two equivalent Ca(2)N5 trigonal bipyramids, and  an edgeedge with one Ca(1)N4 trigonal pyramid. Both Ca(1)-N(1) bond lengths are 2.60 Å. There is one shorter (2.45 Å) and one longer (2.46 Å) Ca(1)-N(2) bond length. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent Ca(2)N5 trigonal bipyramids,  a cornercorner with one Te(1)N4 trigonal pyramid, corners with five equivalent Ca(1)N4 trigonal pyramids, edges with five equivalent Ca(2)N5 trigonal bipyramids,  an edgeedge with one Ca(1)N4 trigonal pyramid, and  an edgeedge with one Te(1)N4 trigonal pyramid. There is one shorter (2.51 Å) and one longer (2.69 Å) Ca(2)-N(2) bond length. There are a spread of Ca(2)-N(1) bond distances ranging from 2.32-2.64 Å. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. All Ca(3)-N(1) bond lengths are 2.47 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Te(1) atom to form NCa5Te octahedra that share corners with six equivalent N(1)Ca5Te octahedra, corners with four equivalent N(2)Ca6 pentagonal pyramids, edges with two equivalent N(1)Ca5Te octahedra, edges with two equivalent N(2)Ca6 pentagonal pyramids, and  a faceface with one N(1)Ca5Te octahedra. The corner-sharing octahedral tilt angles range from 32-72°. The N(1)-Te(1) bond length is 2.11 Å. In the second N site, N(2) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form distorted NCa6 pentagonal pyramids that share corners with eight equivalent N(1)Ca5Te octahedra, edges with four equivalent N(1)Ca5Te octahedra, and edges with three equivalent N(2)Ca6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 26-76°. Te(1) is bonded to four equivalent N(1) atoms to form distorted TeN4 trigonal pyramids that share corners with four equivalent Ca(2)N5 trigonal bipyramids, corners with four equivalent Ca(1)N4 trigonal pyramids, and edges with four equivalent Ca(2)N5 trigonal bipyramids.