Materials Data on LaH6C2SNO9 by Materials Project

Abstract

LaC2H2SO9NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one LaC2H2SO9 framework. In the LaC2H2SO9 framework, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.59 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms.