Materials Data on Np2SO10 by Materials Project

Abstract

Np2SO10 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four Np2SO10 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Np7+ sites. In the first Np7+ site, Np7+ is bonded to five O2- atoms to form distorted NpO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra and corners with two equivalent NpO5 trigonal bipyramids. There are a spread of Np–O bond distances ranging from 1.79–2.29 Å. In the second Np7+ site, Np7+ is bonded to five O2- atoms to form distorted NpO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra and corners with two equivalent NpO5 trigonal bipyramids. There are a spread of Np–O bond distances ranging from 1.80–2.30 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NpO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.44–1.63 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Np7+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Np7+ atoms. 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 distorted bent 150 degrees geometry to one Np7+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np7+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom.