PbMoSeO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the second Mo site, Mo(2) is bonded to one O(10), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one O(11), one O(2), one O(3), one O(5), one O(9), and two equivalent O(12) atoms. In the second Pb site, Pb(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(11), one O(5), and one O(9) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(10), one O(12), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one Se(1) atom. In the second O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Pb(1) and one Se(2) atom. In the third O site, O(1) is bonded in a single-bond geometry to one Mo(1) and one Pb(2) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Mo(1), one Pb(1), and one Pb(2) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and one Pb(1) atom. In the sixth O site, O(4) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and one Pb(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Mo(1), one Pb(1), and one Se(1) atom. In the eighth O site, O(6) is bonded in a 3-coordinate geometry to one Mo(1), one Pb(2), and one Se(2) atom. In the ninth O site, O(7) is bonded in a single-bond geometry to one Mo(2) and one Pb(2) atom. In the tenth O site, O(8) is bonded in a distorted single-bond geometry to one Mo(2) and one Pb(2) atom. In the eleventh O site, O(9) is bonded in a distorted trigonal planar geometry to one Mo(2), one Pb(1), and one Se(1) atom. In the twelfth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mo(2), one Pb(2), and one Se(2) atom.
PbMoSeO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. The Mo(1)-O(1) bond length is 1.74 Å. The Mo(1)-O(2) bond length is 1.79 Å. The Mo(1)-O(3) bond length is 1.99 Å. The Mo(1)-O(4) bond length is 1.95 Å. The Mo(1)-O(5) bond length is 2.30 Å. The Mo(1)-O(6) bond length is 2.25 Å. In the second Mo site, Mo(2) is bonded to one O(10), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. The Mo(2)-O(10) bond length is 2.27 Å. The Mo(2)-O(3) bond length is 1.97 Å. The Mo(2)-O(4) bond length is 2.01 Å. The Mo(2)-O(7) bond length is 1.74 Å. The Mo(2)-O(8) bond length is 1.77 Å. The Mo(2)-O(9) bond length is 2.25 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 7-coordinate geometry to one O(11), one O(2), one O(3), one O(5), one O(9), and two equivalent O(12) atoms. The Pb(1)-O(11) bond length is 2.62 Å. The Pb(1)-O(2) bond length is 2.78 Å. The Pb(1)-O(3) bond length is 2.81 Å. The Pb(1)-O(5) bond length is 2.70 Å. The Pb(1)-O(9) bond length is 2.55 Å. There is one shorter (2.42 Å) and one longer (2.71 Å) Pb(1)-O(12) bond length. In the second Pb site, Pb(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. The Pb(2)-O(1) bond length is 2.74 Å. The Pb(2)-O(10) bond length is 2.57 Å. The Pb(2)-O(11) bond length is 2.54 Å. The Pb(2)-O(2) bond length is 2.64 Å. The Pb(2)-O(4) bond length is 2.70 Å. The Pb(2)-O(6) bond length is 2.62 Å. The Pb(2)-O(7) bond length is 2.73 Å. The Pb(2)-O(8) bond length is 2.62 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(11), one O(5), and one O(9) atom. The Se(1)-O(11) bond length is 1.73 Å. The Se(1)-O(5) bond length is 1.76 Å. The Se(1)-O(9) bond length is 1.76 Å. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(10), one O(12), and one O(6) atom. The Se(2)-O(10) bond length is 1.74 Å. The Se(2)-O(12) bond length is 1.74 Å. The Se(2)-O(6) bond length is 1.74 Å. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a distorted single-bond geometry to one Pb(1), one Pb(2), and one Se(1) atom. In the second O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Pb(1) and one Se(2) atom. In the third O site, O(1) is bonded in a single-bond geometry to one Mo(1) and one Pb(2) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Mo(1), one Pb(1), and one Pb(2) atom. In the fifth O site, O(3) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and one Pb(1) atom. In the sixth O site, O(4) is bonded in a 2-coordinate geometry to one Mo(1), one Mo(2), and one Pb(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Mo(1), one Pb(1), and one Se(1) atom. In the eighth O site, O(6) is bonded in a 3-coordinate geometry to one Mo(1), one Pb(2), and one Se(2) atom. In the ninth O site, O(7) is bonded in a single-bond geometry to one Mo(2) and one Pb(2) atom. In the tenth O site, O(8) is bonded in a distorted single-bond geometry to one Mo(2) and one Pb(2) atom. In the eleventh O site, O(9) is bonded in a distorted trigonal planar geometry to one Mo(2), one Pb(1), and one Se(1) atom. In the twelfth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mo(2), one Pb(2), and one Se(2) atom.