Materials Data on SmH10S3N3O11 by Materials Project

Abstract

SmN3H10S3O11 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SmN3H10S3O11 sheet oriented in the (0, 1, 0) direction. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.49 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted water-like geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. In the third N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.45 Å) and two longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the third S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom.