Materials Data on DyH2C2SNO9 by Materials Project

Abstract

DyC2NH2SO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.59 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.22 Å. In the second C4+ site, C4+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) C–O bond length. N1- is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of N–O bond distances ranging from 2.94–3.22 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 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one C4+, and one N1- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+, one N1-, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one C4+, and one N1- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one C4+, and two equivalent N1- atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one C4+, and two equivalent N1- atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+, one N1-, and one S6+ atom.