DOI: 10.17188/1275891
title: Materials Data on Nb2Tl3CuSe12 by Materials Project

description: Nb2CuTl3Se12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven Se+1.33- atoms to form distorted NbSe7 pentagonal bipyramids that share an edgeedge with one CuSe4 tetrahedra and a faceface with one NbSe7 pentagonal bipyramid. There are a spread of Nb–Se bond distances ranging from 2.48–2.92 Å. In the second Nb5+ site, Nb5+ is bonded to seven Se+1.33- atoms to form distorted NbSe7 pentagonal bipyramids that share an edgeedge with one CuSe4 tetrahedra and a faceface with one NbSe7 pentagonal bipyramid. There are a spread of Nb–Se bond distances ranging from 2.48–2.87 Å. Cu1+ is bonded to four Se+1.33- atoms to form CuSe4 tetrahedra that share edges with two NbSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.56 Å. There are three inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.60 Å. In the second Tl+1.67+ site, Tl+1.67+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.89 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded in a 7-coordinate geometry to seven Se+1.33- atoms. There are a spread of Tl–Se bond distances ranging from 3.24–3.77 Å. There are twelve inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.33- atom. The Se–Se bond length is 2.42 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to one Nb5+, one Cu1+, two Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.52 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two equivalent Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 3.50 Å. In the fourth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Nb5+, one Cu1+, one Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.43 Å. In the fifth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+, one Cu1+, and four Tl+1.67+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Nb5+, two Tl+1.67+, and one Se+1.33- atom. The Se–Se bond length is 2.41 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two Tl+1.67+, and one Se+1.33- atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Nb5+, two Tl+1.67+, and two Se+1.33- atoms. The Se–Se bond length is 3.37 Å. In the tenth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+ and three Tl+1.67+ atoms. In the eleventh Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Nb5+, one Cu1+, and three Tl+1.67+ atoms. In the twelfth Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Tl+1.67+ and five Se+1.33- atoms. The Se–Se bond length is 3.17 Å.