Materials Data on Sc2Cu3H36(NF)12 by Materials Project

Abstract

ScH2F6ScCu2H10(N2F3)2Cu(NH)2(NH2)4(NH)2(H2)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ammonia molecules; four ammonia molecules; one copper;azanide molecule; six hydrogen molecules; one ScH2F6 cluster; and one ScCu2H10(N2F3)2 sheet oriented in the (0, 1, 0) direction. In the ScH2F6 cluster, Sc3+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.95 Å) and two longer (2.01 Å) Sc–F bond length. H1+ is bonded in a bent 150 degrees geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.43 Å) H–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to one Sc3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the ScCu2H10(N2F3)2 sheet, Sc3+ is bonded in a distorted square co-planar geometry to two equivalent N3- and two equivalent F1- atoms. Both Sc–N bond lengths are 2.18 Å. Both Sc–F bond lengths are 1.93 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent H1+ and two equivalent F1- atoms. Both Cu–H bond lengths are 1.53 Å. Both Cu–F bond lengths are 1.80 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two equivalent N3- and two equivalent H1+ atoms. Both Cu–N bond lengths are 1.79 Å. Both Cu–H bond lengths are 2.12 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one Cu2+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.62 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N3- and one F1- atom. The H–F bond length is 1.54 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cu2+ 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 Cu2+ and one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Cu2+ and one H1+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Sc3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one H1+ atom.