Ca2Pb3P3O12Cl crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Pb(1) is bonded in a 7-coordinate geometry to one O(1), four equivalent O(3), and two equivalent Cl(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Pb(1), and one P(1) atom to form distorted OCa2PPb tetrahedra that share corners with two equivalent Cl(1)Pb6 octahedra and edges with two equivalent O(1)Ca2PPb tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Pb(1), and one P(1) atom. Cl(1) is bonded to six equivalent Pb(1) atoms to form ClPb6 octahedra that share corners with six equivalent O(1)Ca2PPb tetrahedra and faces with two equivalent Cl(1)Pb6 octahedra.
Ca2Pb3P3O12Cl crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. All Ca(1)-O(1) bond lengths are 2.48 Å. All Ca(1)-O(2) bond lengths are 2.46 Å. All Ca(1)-O(3) bond lengths are 2.80 Å. Pb(1) is bonded in a 7-coordinate geometry to one O(1), four equivalent O(3), and two equivalent Cl(1) atoms. The Pb(1)-O(1) bond length is 2.36 Å. There are two shorter (2.54 Å) and two longer (2.63 Å) Pb(1)-O(3) bond lengths. Both Pb(1)-Cl(1) bond lengths are 3.05 Å. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.53 Å. Both P(1)-O(3) bond lengths are 1.54 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Pb(1), and one P(1) atom to form distorted OCa2PPb tetrahedra that share corners with two equivalent Cl(1)Pb6 octahedra and edges with two equivalent O(1)Ca2PPb tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Pb(1), and one P(1) atom. Cl(1) is bonded to six equivalent Pb(1) atoms to form ClPb6 octahedra that share corners with six equivalent O(1)Ca2PPb tetrahedra and faces with two equivalent Cl(1)Pb6 octahedra.