Materials Data on Nb16Tl16O53 by Materials Project

Abstract

Nb16Tl16O53 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Nb–O bond distances ranging from 1.96–2.11 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tl–O bond distances ranging from 2.11–2.74 Å. In the second Tl site, Tl is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.86 Å. In the third Tl site, Tl is bonded in a 1-coordinate geometry to one O atom. The Tl–O bond length is 2.52 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Nb and one Tl atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb and one Tl atom. In the fourth O site, O is bonded to four Tl atoms to form corner-sharing OTl4 tetrahedra. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Nb and two Tl atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb and two equivalent Tl atoms. In the seventh O site, O is bonded to two equivalent Nb and two equivalent Tl atoms to form a mixture of distorted edge and corner-sharing ONb2Tl2 tetrahedra. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Nb and two equivalent Tl atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the tenth O site, O is bonded to two equivalent Nb and two equivalent Tl atoms to form a mixture of distorted edge and corner-sharing ONb2Tl2 tetrahedra. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Nb atoms. In the twelfth O site, O is bonded to four equivalent Tl atoms to form OTl4 tetrahedra that share corners with four equivalent OTl4 tetrahedra and edges with six ONb2Tl2 tetrahedra.