Materials Data on Tl2(PbO3)3 by Materials Project
Tl2(PbO3)3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.16–2.50 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.57 Å. In the second Pb4+ site, Pb4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.55 Å) Pb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tl3+ atoms to form OTl4 tetrahedra that share corners with eight OTl4 tetrahedra and edges with two equivalent OTl2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tl3+ and two equivalent Pb4+ atoms to form a mixture of edge and corner-sharing OTl2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and two equivalent Pb4+ atoms. In the fourth O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb4+ atoms to form distorted OPb4 tetrahedra that share corners with fourteen OTl2Pb2 tetrahedra and edges with five equivalent OPb4 tetrahedra.