Cs4Li(Pb2O3)2 is Brookite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. Li(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(4) atom. In the second Pb site, Pb(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cs(2), one Li(1), one Pb(1), and one Pb(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Cs(2), one Li(1), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Pb(2) atoms to form a mixture of face and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the fourth O site, O(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), one Pb(1), and one Pb(2) atom to form a mixture of face, corner, and edge-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 51-61°.
Cs4Li(Pb2O3)2 is Brookite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(4) atoms. The Cs(1)-O(3) bond length is 3.16 Å. There is one shorter (3.16 Å) and one longer (3.18 Å) Cs(1)-O(4) bond length. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. The Cs(2)-O(2) bond length is 3.34 Å. The Cs(2)-O(3) bond length is 3.18 Å. There is one shorter (3.56 Å) and one longer (3.60 Å) Cs(2)-O(1) bond length. There is one shorter (3.12 Å) and one longer (3.34 Å) Cs(2)-O(4) bond length. Li(1) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(1) atoms. The Li(1)-O(2) bond length is 1.92 Å. Both Li(1)-O(1) bond lengths are 1.89 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(4) atom. The Pb(1)-O(1) bond length is 2.28 Å. The Pb(1)-O(2) bond length is 2.29 Å. The Pb(1)-O(4) bond length is 2.24 Å. In the second Pb site, Pb(2) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(3), and one O(4) atom. The Pb(2)-O(1) bond length is 2.24 Å. The Pb(2)-O(3) bond length is 2.25 Å. The Pb(2)-O(4) bond length is 2.23 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cs(2), one Li(1), one Pb(1), and one Pb(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Cs(2), one Li(1), and two equivalent Pb(1) atoms. In the third O site, O(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Pb(2) atoms to form a mixture of face and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the fourth O site, O(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), one Pb(1), and one Pb(2) atom to form a mixture of face, corner, and edge-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 51-61°.