Materials Data on TePb5O8 by Materials Project

Abstract

Pb5TeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.73 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–3.17 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–3.14 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.80 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Te6+ atom. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Pb2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Te6+ atom.