Materials Data on Nb3Se10Cl3 by Materials Project

Abstract

Nb3Se10Cl3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Nb3Se10Cl3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Cl1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.75 Å. There are one shorter (2.53 Å) and one longer (2.58 Å) Nb–Cl bond lengths. In the second Nb5+ site, Nb5+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.20- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.73 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Cl1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.75 Å. There are one shorter (2.52 Å) and one longer (2.59 Å) Nb–Cl bond lengths. There are twelve inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the third Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the seventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the ninth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the tenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eleventh Se+1.20- site, Se+1.20- is bonded in a 3-coordinate geometry to two Nb5+ and one Cl1- atom. The Se–Cl bond length is 3.07 Å. In the twelfth Se+1.20- site, Se+1.20- is bonded in a 3-coordinate geometry to two Nb5+ and one Cl1- atom. The Se–Cl bond length is 3.07 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.