Materials Data on SmAgH4C2SO10 by Materials Project

Abstract

SmAgC2H4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.67 Å. Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.69 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. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. 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 (1.27 Å) C–O bond length. There are four 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. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+, one Ag1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one Ag1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+, one Ag1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sm3+, one Ag1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.