Cs4Li(Pb2O3)2 is Pb (Zr_0.50 Ti_0.48) O_3-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 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one Li(1), one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. Li(1) is bonded in a single-bond geometry to two equivalent Cs(2), two equivalent Pb(2), and one O(2) atom. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(4) atom. In the second Pb site, Pb(2) is bonded to one Li(1), one O(1), one O(3), and one O(4) atom to form distorted corner-sharing PbLiO3 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), one Pb(1), and one Pb(2) atom to form a mixture of distorted edge, face, and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the second O site, O(2) is bonded in a 3-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 distorted face and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 53-69°. 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 edge, face, and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 47-69°.
Cs4Li(Pb2O3)2 is Pb (Zr_0.50 Ti_0.48) O_3-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 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(4) atoms. The Cs(1)-O(3) bond length is 3.38 Å. There is one shorter (3.18 Å) and one longer (3.21 Å) Cs(1)-O(1) bond length. There is one shorter (3.14 Å) and one longer (3.22 Å) Cs(1)-O(4) bond length. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one Li(1), one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. The Cs(2)-Li(1) bond length is 3.06 Å. The Cs(2)-O(2) bond length is 3.43 Å. The Cs(2)-O(3) bond length is 3.04 Å. There is one shorter (3.14 Å) and one longer (3.23 Å) Cs(2)-O(1) bond length. There is one shorter (3.17 Å) and one longer (3.28 Å) Cs(2)-O(4) bond length. Li(1) is bonded in a single-bond geometry to two equivalent Cs(2), two equivalent Pb(2), and one O(2) atom. Both Li(1)-Pb(2) bond lengths are 3.08 Å. The Li(1)-O(2) bond length is 1.82 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(4) atom. The Pb(1)-O(1) bond length is 2.23 Å. The Pb(1)-O(2) bond length is 2.29 Å. The Pb(1)-O(4) bond length is 2.22 Å. In the second Pb site, Pb(2) is bonded to one Li(1), one O(1), one O(3), and one O(4) atom to form distorted corner-sharing PbLiO3 trigonal pyramids. The Pb(2)-O(1) bond length is 2.25 Å. The Pb(2)-O(3) bond length is 2.27 Å. The Pb(2)-O(4) bond length is 2.24 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), one Pb(1), and one Pb(2) atom to form a mixture of distorted edge, face, and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the second O site, O(2) is bonded in a 3-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 distorted face and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 53-69°. 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 edge, face, and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedral tilt angles range from 47-69°.