Materials Data on NdH4S2NO8 by Materials Project

Abstract

Nd(SO4)2NH4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one Nd(SO4)2 sheet oriented in the (1, 0, 0) direction. In the Nd(SO4)2 sheet, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.67 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.