Materials Data on Nb3Tl3O10 by Materials Project

Abstract

Nb3Tl3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Nb–O bond distances ranging from 1.99–2.07 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 2.00–2.05 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–43°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two TlO8 hexagonal bipyramids, and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. There are twelve inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.63–2.91 Å. In the second Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.62–2.91 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.18–2.75 Å. In the fourth Tl+1.67+ site, Tl+1.67+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.18–2.77 Å. In the fifth Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.62–2.91 Å. In the sixth Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.65–2.90 Å. In the seventh Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.61–2.90 Å. In the eighth Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.65–2.93 Å. In the ninth Tl+1.67+ site, Tl+1.67+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.18–2.75 Å. In the tenth Tl+1.67+ site, Tl+1.67+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.17–2.76 Å. In the eleventh Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.63–2.93 Å. In the twelfth Tl+1.67+ site, Tl+1.67+ is bonded to seven O2- atoms to form TlO7 hexagonal pyramids that share corners with three TlO7 hexagonal pyramids, edges with two TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.62–2.91 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the second O2- site, O2- is bonded to four Tl+1.67+ atoms to form distorted corner-sharing OTl4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the thirteenth O2- site, O2- is bonded to four Tl+1.67+ atoms to form distorted corner-sharing OTl4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Tl+1.67+ atoms to form distorted corner-sharing OTl4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the thirty-first O2- site, O2- is bonded to four Tl+1.67+ atoms to form distorted corner-sharing OTl4 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.67+ atoms. In the