Materials Data on Se2NCl5 by Materials Project

Abstract

N2(Se2Cl5)2 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight Se2Cl5 clusters. In four of the Se2Cl5 clusters, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.77 Å. In the second Se1+ site, Se1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.24–2.70 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In four of the Se2Cl5 clusters, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.72 Å. In the second Se1+ site, Se1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.71 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom.