Ca3NdF9 crystallizes in the triclinic P1 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(13), three equivalent F(17), and three equivalent F(18) 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 7-coordinate geometry to one F(2), three equivalent F(3), and three equivalent F(5) atoms. In the fourth Ca site, Ca(4) is bonded in a body-centered cubic geometry to one F(5), one F(8), three equivalent F(4), and three equivalent F(7) atoms. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to one F(10), three equivalent F(6), and three equivalent F(8) atoms. In the sixth Ca site, Ca(6) is bonded in a 6-coordinate geometry to three equivalent F(13) and three equivalent F(16) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 11-coordinate geometry to one F(14), one F(6), three equivalent F(10), three equivalent F(12), and three equivalent F(9) atoms. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to one F(16), three equivalent F(11), three equivalent F(14), and three equivalent F(15) atoms. There are eighteen 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 corner and edge-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 corner and edge-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 corner and edge-sharing FCa4 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(4) atoms. In the fifth F site, F(5) is bonded to one Ca(4) and three equivalent Ca(3) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixth F site, F(6) is bonded to three equivalent Ca(5) and one Nd(1) atom to form FCa3Nd tetrahedra that share  a cornercorner with one F(14)Nd4 tetrahedra, corners with three equivalent F(8)Ca4 tetrahedra, corners with six equivalent F(6)Ca3Nd tetrahedra, edges with three equivalent F(8)Ca4 tetrahedra, and edges with three equivalent F(10)CaNd3 tetrahedra. In the seventh F site, F(7) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(4) atoms. In the eighth F site, F(8) is bonded to one Ca(4) and three equivalent Ca(5) atoms to form FCa4 tetrahedra that share  a cornercorner with one F(5)Ca4 tetrahedra, corners with three equivalent F(6)Ca3Nd tetrahedra, corners with three equivalent F(10)CaNd3 tetrahedra, corners with six equivalent F(8)Ca4 tetrahedra, and edges with three equivalent F(6)Ca3Nd tetrahedra. In the ninth F site, F(9) is bonded in a trigonal planar geometry to three equivalent Nd(1) atoms. In the tenth F site, F(10) is bonded to one Ca(5) and three equivalent Nd(1) atoms to form distorted FCaNd3 tetrahedra that share corners with three equivalent F(8)Ca4 tetrahedra, corners with three equivalent F(14)Nd4 tetrahedra, corners with six equivalent F(10)CaNd3 tetrahedra, and edges with three equivalent F(6)Ca3Nd tetrahedra. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to three equivalent Nd(2) 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 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(16)Ca3Nd tetrahedra, corners with six equivalent F(13)Ca4 tetrahedra, and edges with three equivalent F(16)Ca3Nd tetrahedra. In the fourteenth F site, F(14) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form distorted FNd4 tetrahedra that share  a cornercorner with one F(6)Ca3Nd tetrahedra, corners with three equivalent F(16)Ca3Nd tetrahedra, corners with three equivalent F(10)CaNd3 tetrahedra, and corners with six equivalent F(14)Nd4 tetrahedra. In the fifteenth F site, F(15) is bonded in a 3-coordinate geometry to three equivalent Nd(2) atoms. In the sixteenth F site, F(16) is bonded to three equivalent Ca(6) and one Nd(2) atom to form FCa3Nd tetrahedra that share corners with three equivalent F(13)Ca4 tetrahedra, corners with three equivalent F(14)Nd4 tetrahedra, corners with six equivalent F(16)Ca3Nd tetrahedra, and edges with three equivalent F(13)Ca4 tetrahedra. In the seventeenth F site, F(17) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms. In the eighteenth F site, F(18) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms.
Ca3NdF9 crystallizes in the triclinic P1 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(13), three equivalent F(17), and three equivalent F(18) atoms. The Ca(1)-F(1) bond length is 2.50 Å. The Ca(1)-F(13) bond length is 2.48 Å. There are two shorter (2.40 Å) and one longer (2.42 Å) Ca(1)-F(17) bond length. There are a spread of Ca(1)-F(18) bond distances ranging from 2.38-2.41 Å. 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 2.33 Å. All Ca(2)-F(1) bond lengths are 2.41 Å. There are a spread of Ca(2)-F(2) bond distances ranging from 2.39-2.43 Å. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one F(2), three equivalent F(3), and three equivalent F(5) atoms. The Ca(3)-F(2) bond length is 2.34 Å. There are a spread of Ca(3)-F(3) bond distances ranging from 2.39-2.44 Å. There are a spread of Ca(3)-F(5) bond distances ranging from 2.38-2.42 Å. In the fourth Ca site, Ca(4) is bonded in a body-centered cubic geometry to one F(5), one F(8), three equivalent F(4), and three equivalent F(7) atoms. The Ca(4)-F(5) bond length is 2.45 Å. The Ca(4)-F(8) bond length is 2.44 Å. All Ca(4)-F(4) bond lengths are 2.40 Å. There are two shorter (2.39 Å) and one longer (2.40 Å) Ca(4)-F(7) bond length. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to one F(10), three equivalent F(6), and three equivalent F(8) atoms. The Ca(5)-F(10) bond length is 2.24 Å. There are a spread of Ca(5)-F(6) bond distances ranging from 2.42-2.45 Å. There are a spread of Ca(5)-F(8) bond distances ranging from 2.38-2.42 Å. In the sixth Ca site, Ca(6) is bonded in a 6-coordinate geometry to three equivalent F(13) and three equivalent F(16) atoms. There are a spread of Ca(6)-F(13) bond distances ranging from 2.39-2.44 Å. There are two shorter (2.41 Å) and one longer (2.43 Å) Ca(6)-F(16) bond length. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 11-coordinate geometry to one F(14), one F(6), three equivalent F(10), three equivalent F(12), and three equivalent F(9) atoms. The Nd(1)-F(14) bond length is 2.53 Å. The Nd(1)-F(6) bond length is 2.58 Å. There are a spread of Nd(1)-F(10) bond distances ranging from 2.57-2.60 Å. There are a spread of Nd(1)-F(12) bond distances ranging from 2.57-2.61 Å. All Nd(1)-F(9) bond lengths are 2.27 Å. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to one F(16), three equivalent F(11), three equivalent F(14), and three equivalent F(15) atoms. The Nd(2)-F(16) bond length is 2.47 Å. There is one shorter (2.28 Å) and two longer (2.29 Å) Nd(2)-F(11) bond lengths. There are a spread of Nd(2)-F(14) bond distances ranging from 2.52-2.68 Å. There is one shorter (2.54 Å) and two longer (2.58 Å) Nd(2)-F(15) bond lengths. There are eighteen 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 corner and edge-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 corner and edge-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 corner and edge-sharing FCa4 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(4) atoms. In the fifth F site, F(5) is bonded to one Ca(4) and three equivalent Ca(3) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixth F site, F(6) is bonded to three equivalent Ca(5) and one Nd(1) atom to form FCa3Nd tetrahedra that share  a cornercorner with one F(14)Nd4 tetrahedra, corners with three equivalent F(8)Ca4 tetrahedra, corners with six equivalent F(6)Ca3Nd tetrahedra, edges with three equivalent F(8)Ca4 tetrahedra, and edges with three equivalent F(10)CaNd3 tetrahedra. In the seventh F site, F(7) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(4) atoms. In the eighth F site, F(8) is bonded to one Ca(4) and three equivalent Ca(5) atoms to form FCa4 tetrahedra that share  a cornercorner with one F(5)Ca4 tetrahedra, corners with three equivalent F(6)Ca3Nd tetrahedra, corners with three equivalent F(10)CaNd3 tetrahedra, corners with six equivalent F(8)Ca4 tetrahedra, and edges with three equivalent F(6)Ca3Nd tetrahedra. In the ninth F site, F(9) is bonded in a trigonal planar geometry to three equivalent Nd(1) atoms. In the tenth F site, F(10) is bonded to one Ca(5) and three equivalent Nd(1) atoms to form distorted FCaNd3 tetrahedra that share corners with three equivalent F(8)Ca4 tetrahedra, corners with three equivalent F(14)Nd4 tetrahedra, corners with six equivalent F(10)CaNd3 tetrahedra, and edges with three equivalent F(6)Ca3Nd tetrahedra. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to three equivalent Nd(2) 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 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(16)Ca3Nd tetrahedra, corners with six equivalent F(13)Ca4 tetrahedra, and edges with three equivalent F(16)Ca3Nd tetrahedra. In the fourteenth F site, F(14) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form distorted FNd4 tetrahedra that share  a cornercorner with one F(6)Ca3Nd tetrahedra, corners with three equivalent F(16)Ca3Nd tetrahedra, corners with three equivalent F(10)CaNd3 tetrahedra, and corners with six equivalent F(14)Nd4 tetrahedra. In the fifteenth F site, F(15) is bonded in a 3-coordinate geometry to three equivalent Nd(2) atoms. In the sixteenth F site, F(16) is bonded to three equivalent Ca(6) and one Nd(2) atom to form FCa3Nd tetrahedra that share corners with three equivalent F(13)Ca4 tetrahedra, corners with three equivalent F(14)Nd4 tetrahedra, corners with six equivalent F(16)Ca3Nd tetrahedra, and edges with three equivalent F(13)Ca4 tetrahedra. In the seventeenth F site, F(17) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms. In the eighteenth F site, F(18) is bonded in a trigonal non-coplanar geometry to three equivalent Ca(1) atoms.