Materials Data on Np2H12SO14 by Materials Project

Abstract

Np2H10SO13H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Np2H10SO13 sheets oriented in the (0, 1, 0) direction. In each Np2H10SO13 sheet, there are two inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent NpO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.84–2.62 Å. In the second Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent NpO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.87–2.48 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second 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 third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NpO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Np5+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Np5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Np5+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Np5+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np5+ and one S6+ atom.