Materials Data on Cs3Nb2Se11 by Materials Project

Abstract

Cs3Nb2Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.18- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.18- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.18- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.18- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–3.04 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.18- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–3.10 Å. There are eleven inequivalent Se+1.18- sites. In the first Se+1.18- site, Se+1.18- is bonded in a distorted single-bond geometry to three Cs1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.18- site, Se+1.18- is bonded in a distorted single-bond geometry to four Cs1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.18- site, Se+1.18- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom. In the fifth Se+1.18- site, Se+1.18- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the sixth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two Nb5+, and one Se+1.18- atom. In the seventh Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the eighth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the ninth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two Nb5+, and one Se+1.18- atom. In the tenth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to three Cs1+, one Nb5+, and one Se+1.18- atom. In the eleventh Se+1.18- site, Se+1.18- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms.