DOI: 10.17188/1283978
title: Materials Data on TiNb2Zn(PbO3)4 by Materials Project

description: TiNb2Zn(PbO3)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ti–O bond distances ranging from 1.91–2.15 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one ZnO6 octahedra, and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with four equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Nb–O bond distances ranging from 1.87–2.21 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two NbO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Zn–O bond distances ranging from 2.00–2.38 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three O2- atoms. There are two shorter (2.47 Å) and one longer (2.50 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with four equivalent PbO12 cuboctahedra, faces with four equivalent PbO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.59–3.17 Å. In the third 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 2.48–3.01 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–3.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Zn2+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+, one Zn2+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zn2+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms.