Pb5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(2), 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 in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Pb(2), two equivalent Pb(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Pb(2) and one P(1) atom. Cl(1) is bonded to six equivalent Pb(2) atoms to form face-sharing ClPb6 octahedra.
Pb5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Pb(1)-O(1) bond lengths are 2.63 Å. All Pb(1)-O(2) bond lengths are 2.67 Å. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(2), four equivalent O(3), and two equivalent Cl(1) atoms. The Pb(2)-O(2) bond length is 2.41 Å. There are two shorter (2.59 Å) and two longer (2.69 Å) Pb(2)-O(3) bond lengths. Both Pb(2)-Cl(1) bond lengths are 3.17 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 1.54 Å. The P(1)-O(2) bond length is 1.58 Å. Both P(1)-O(3) bond lengths are 1.56 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Pb(2), two equivalent Pb(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Pb(2) and one P(1) atom. Cl(1) is bonded to six equivalent Pb(2) atoms to form face-sharing ClPb6 octahedra.