Materials Data on ScRe4H8NO20 by Materials Project
(ScRe4(H2O5)4)2N2 crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of two ammonia molecules and two ScRe4(H2O5)4 clusters. In each ScRe4(H2O5)4 cluster, Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.27 Å) Sc–O bond lengths. Re6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.78 Å. There are two 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Re6+ atom.