Materials Data on Ti5Pb5O14 by Materials Project

Abstract

Ti5Pb5O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.77–2.03 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form distorted corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.97 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.76–2.02 Å. In the fourth Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.75–2.04 Å. In the fifth Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form distorted corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.77–1.96 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.86 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.88 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms.