Pb7F12Cl2 crystallizes in the hexagonal P-6 space group. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to two equivalent Cl(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms. In the second Pb site, Pb(2) is bonded in a 7-coordinate geometry to two equivalent Cl(2), one F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. In the third Pb site, Pb(3) is bonded in a distorted trigonal planar geometry to three equivalent F(3) and six equivalent F(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to six equivalent Pb(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Pb(2) and two equivalent Pb(3) atoms. In the second F site, F(2) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F site, F(3) is bonded to one Pb(1), one Pb(3), and two equivalent Pb(2) atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F site, F(4) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.
Pb7F12Cl2 crystallizes in the hexagonal P-6 space group. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to two equivalent Cl(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms. Both Pb(1)-Cl(1) bond lengths are 3.16 Å. The Pb(1)-F(3) bond length is 2.43 Å. There is one shorter (2.45 Å) and one longer (2.71 Å) Pb(1)-F(2) bond length. Both Pb(1)-F(4) bond lengths are 2.42 Å. In the second Pb site, Pb(2) is bonded in a 7-coordinate geometry to two equivalent Cl(2), one F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. Both Pb(2)-Cl(2) bond lengths are 3.21 Å. The Pb(2)-F(1) bond length is 2.47 Å. Both Pb(2)-F(2) bond lengths are 2.54 Å. Both Pb(2)-F(3) bond lengths are 2.53 Å. There is one shorter (2.64 Å) and one longer (2.70 Å) Pb(2)-F(4) bond length. In the third Pb site, Pb(3) is bonded in a distorted trigonal planar geometry to three equivalent F(3) and six equivalent F(1) atoms. All Pb(3)-F(3) bond lengths are 2.47 Å. All Pb(3)-F(1) bond lengths are 2.73 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to six equivalent Pb(1) atoms. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to six equivalent Pb(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Pb(2) and two equivalent Pb(3) atoms. In the second F site, F(2) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F site, F(3) is bonded to one Pb(1), one Pb(3), and two equivalent Pb(2) atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F site, F(4) is bonded to two equivalent Pb(1) and two equivalent Pb(2) atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.