Materials Data on HoH16C2S2NO12 by Materials Project

Abstract

HoH8(SO6)2(CH3)2NH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules, eight methane molecules, and one HoH8(SO6)2 framework. In the HoH8(SO6)2 framework, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.43 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one S2- atom. In the third O2- site, O2- is bonded in a water-like geometry to one Ho3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two equivalent H1+ atoms.