Materials Data on ScH7(NO5)2 by Materials Project

Abstract

ScNH7O7NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one ScNH7O7 cluster. In the ScNH7O7 cluster, Sc3+ is bonded to seven O2- atoms to form edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.33 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one H1+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Sc3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Sc3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms.