Materials Data on ScH6N2Cl3 by Materials Project

Abstract

ScN2H6Cl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ScN2H6Cl3 clusters. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one N3- and five Cl1- atoms to form edge-sharing ScNCl5 octahedra. The Sc–N bond length is 2.27 Å. There are a spread of Sc–Cl bond distances ranging from 2.43–2.59 Å. In the second Sc3+ site, Sc3+ is bonded to three N3- and three Cl1- atoms to form edge-sharing ScN3Cl3 octahedra. There are one shorter (2.29 Å) and two longer (2.30 Å) Sc–N bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.38–2.55 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom.