Ca2NdF7 crystallizes in the monoclinic Cm space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to one F(1), one F(17), three equivalent F(20), and three equivalent F(21) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one F(3), three equivalent F(1), and three equivalent F(2) atoms. In the third Ca site, Ca(3) is bonded in a body-centered cubic geometry to one F(2), one F(6), three equivalent F(3), and three equivalent F(4) atoms. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one F(4), three equivalent F(6), and three equivalent F(7) atoms. In the fifth Ca site, Ca(5) is bonded in a body-centered cubic geometry to one F(10), one F(7), three equivalent F(5), and three equivalent F(9) atoms. In the sixth Ca site, Ca(6) is bonded in a 6-coordinate geometry to three equivalent F(17) and three equivalent F(19) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 10-coordinate geometry to one F(13), three equivalent F(10), three equivalent F(12), and three equivalent F(8) atoms. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to one F(19), three equivalent F(14), three equivalent F(16), and three equivalent F(18) atoms. In the third Nd site, Nd(3) is bonded in a 10-coordinate geometry to one F(16), three equivalent F(11), three equivalent F(13), and three equivalent F(15) atoms. There are twenty-one inequivalent F sites. In the first F site, F(1) is bonded to one Ca(1) and three equivalent Ca(2) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the second F site, F(2) is bonded to one Ca(3) and three equivalent Ca(2) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the third F site, F(3) is bonded to one Ca(2) and three equivalent Ca(3) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the fourth F site, F(4) is bonded to one Ca(4) and three equivalent Ca(3) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(5) atoms. In the sixth F site, F(6) is bonded to one Ca(3) and three equivalent Ca(4) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the seventh F site, F(7) is bonded to one Ca(5) and three equivalent Ca(4) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the eighth F site, F(8) is bonded in a trigonal planar geometry to three equivalent Nd(1) atoms. In the ninth F site, F(9) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(5) atoms. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Ca(5) and three equivalent Nd(1) atoms. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to three equivalent Nd(3) atoms. In the twelfth F site, F(12) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd(1) atoms. In the thirteenth F site, F(13) is bonded to one Nd(1) and three equivalent Nd(3) atoms to form distorted corner-sharing FNd4 trigonal pyramids. In the fourteenth F site, F(14) is bonded in a trigonal planar geometry to three equivalent Nd(2) atoms. In the fifteenth F site, F(15) is bonded in a trigonal non-coplanar geometry to three equivalent Nd(3) atoms. In the sixteenth F site, F(16) is bonded to one Nd(3) and three equivalent Nd(2) atoms to form distorted FNd4 trigonal pyramids that share corners with three equivalent F(19)Ca3Nd tetrahedra, corners with three equivalent F(13)Nd4 trigonal pyramids, and corners with six equivalent F(16)Nd4 trigonal pyramids. In the seventeenth F site, F(17) is bonded to one Ca(1) and three equivalent Ca(6) atoms to form FCa4 tetrahedra that share  a cornercorner with one F(1)Ca4 tetrahedra, corners with three equivalent F(19)Ca3Nd tetrahedra, corners with six equivalent F(17)Ca4 tetrahedra, and edges with three equivalent F(19)Ca3Nd tetrahedra. In the eighteenth F site, F(18) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd(2) atoms. In the nineteenth F site, F(19) is bonded to three equivalent Ca(6) and one Nd(2) atom to form FCa3Nd tetrahedra that share corners with three equivalent F(17)Ca4 tetrahedra, corners with six equivalent F(19)Ca3Nd tetrahedra, corners with three equivalent F(16)Nd4 trigonal pyramids, and edges with three equivalent F(17)Ca4 tetrahedra. In the twentieth F site, F(20) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms. In the twenty-first F site, F(21) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms.
Ca2NdF7 crystallizes in the monoclinic Cm space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to one F(1), one F(17), three equivalent F(20), and three equivalent F(21) atoms. The Ca(1)-F(1) bond length is 2.43 Å. The Ca(1)-F(17) bond length is 2.44 Å. All Ca(1)-F(20) bond lengths are 2.44 Å. There is one shorter (2.37 Å) and two longer (2.38 Å) Ca(1)-F(21) bond lengths. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one F(3), three equivalent F(1), and three equivalent F(2) atoms. The Ca(2)-F(3) bond length is 2.30 Å. There is one shorter (2.41 Å) and two longer (2.46 Å) Ca(2)-F(1) bond lengths. There is one shorter (2.39 Å) and two longer (2.40 Å) Ca(2)-F(2) bond lengths. In the third Ca site, Ca(3) is bonded in a body-centered cubic geometry to one F(2), one F(6), three equivalent F(3), and three equivalent F(4) atoms. The Ca(3)-F(2) bond length is 2.43 Å. The Ca(3)-F(6) bond length is 2.32 Å. There is one shorter (2.42 Å) and two longer (2.44 Å) Ca(3)-F(3) bond lengths. There is one shorter (2.38 Å) and two longer (2.40 Å) Ca(3)-F(4) bond lengths. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to one F(4), three equivalent F(6), and three equivalent F(7) atoms. The Ca(4)-F(4) bond length is 2.46 Å. There is one shorter (2.42 Å) and two longer (2.45 Å) Ca(4)-F(6) bond lengths. There is one shorter (2.36 Å) and two longer (2.39 Å) Ca(4)-F(7) bond lengths. In the fifth Ca site, Ca(5) is bonded in a body-centered cubic geometry to one F(10), one F(7), three equivalent F(5), and three equivalent F(9) atoms. The Ca(5)-F(10) bond length is 2.44 Å. The Ca(5)-F(7) bond length is 2.51 Å. There is one shorter (2.41 Å) and two longer (2.45 Å) Ca(5)-F(5) bond lengths. There are two shorter (2.37 Å) and one longer (2.38 Å) Ca(5)-F(9) bond length. In the sixth Ca site, Ca(6) is bonded in a 6-coordinate geometry to three equivalent F(17) and three equivalent F(19) atoms. There are two shorter (2.38 Å) and one longer (2.40 Å) Ca(6)-F(17) bond length. There are two shorter (2.44 Å) and one longer (2.46 Å) Ca(6)-F(19) bond length. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 10-coordinate geometry to one F(13), three equivalent F(10), three equivalent F(12), and three equivalent F(8) atoms. The Nd(1)-F(13) bond length is 2.47 Å. There are two shorter (2.59 Å) and one longer (2.79 Å) Nd(1)-F(10) bond length. There is one shorter (2.54 Å) and two longer (2.57 Å) Nd(1)-F(12) bond lengths. There is one shorter (2.26 Å) and two longer (2.29 Å) Nd(1)-F(8) bond lengths. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to one F(19), three equivalent F(14), three equivalent F(16), and three equivalent F(18) atoms. The Nd(2)-F(19) bond length is 2.43 Å. All Nd(2)-F(14) bond lengths are 2.29 Å. There are two shorter (2.63 Å) and one longer (2.68 Å) Nd(2)-F(16) bond length. There is one shorter (2.54 Å) and two longer (2.55 Å) Nd(2)-F(18) bond lengths. In the third Nd site, Nd(3) is bonded in a 10-coordinate geometry to one F(16), three equivalent F(11), three equivalent F(13), and three equivalent F(15) atoms. The Nd(3)-F(16) bond length is 2.43 Å. There is one shorter (2.28 Å) and two longer (2.29 Å) Nd(3)-F(11) bond lengths. There are two shorter (2.61 Å) and one longer (2.72 Å) Nd(3)-F(13) bond length. There is one shorter (2.55 Å) and two longer (2.56 Å) Nd(3)-F(15) bond lengths. There are twenty-one inequivalent F sites. In the first F site, F(1) is bonded to one Ca(1) and three equivalent Ca(2) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the second F site, F(2) is bonded to one Ca(3) and three equivalent Ca(2) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the third F site, F(3) is bonded to one Ca(2) and three equivalent Ca(3) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the fourth F site, F(4) is bonded to one Ca(4) and three equivalent Ca(3) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(5) atoms. In the sixth F site, F(6) is bonded to one Ca(3) and three equivalent Ca(4) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the seventh F site, F(7) is bonded to one Ca(5) and three equivalent Ca(4) atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the eighth F site, F(8) is bonded in a trigonal planar geometry to three equivalent Nd(1) atoms. In the ninth F site, F(9) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(5) atoms. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Ca(5) and three equivalent Nd(1) atoms. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to three equivalent Nd(3) atoms. In the twelfth F site, F(12) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd(1) atoms. In the thirteenth F site, F(13) is bonded to one Nd(1) and three equivalent Nd(3) atoms to form distorted corner-sharing FNd4 trigonal pyramids. In the fourteenth F site, F(14) is bonded in a trigonal planar geometry to three equivalent Nd(2) atoms. In the fifteenth F site, F(15) is bonded in a trigonal non-coplanar geometry to three equivalent Nd(3) atoms. In the sixteenth F site, F(16) is bonded to one Nd(3) and three equivalent Nd(2) atoms to form distorted FNd4 trigonal pyramids that share corners with three equivalent F(19)Ca3Nd tetrahedra, corners with three equivalent F(13)Nd4 trigonal pyramids, and corners with six equivalent F(16)Nd4 trigonal pyramids. In the seventeenth F site, F(17) is bonded to one Ca(1) and three equivalent Ca(6) atoms to form FCa4 tetrahedra that share  a cornercorner with one F(1)Ca4 tetrahedra, corners with three equivalent F(19)Ca3Nd tetrahedra, corners with six equivalent F(17)Ca4 tetrahedra, and edges with three equivalent F(19)Ca3Nd tetrahedra. In the eighteenth F site, F(18) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd(2) atoms. In the nineteenth F site, F(19) is bonded to three equivalent Ca(6) and one Nd(2) atom to form FCa3Nd tetrahedra that share corners with three equivalent F(17)Ca4 tetrahedra, corners with six equivalent F(19)Ca3Nd tetrahedra, corners with three equivalent F(16)Nd4 trigonal pyramids, and edges with three equivalent F(17)Ca4 tetrahedra. In the twentieth F site, F(20) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms. In the twenty-first F site, F(21) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms.