Materials Data on TmSe2NO11 by Materials Project

Abstract

TmNSe2O9O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one TmNSe2O9 sheet oriented in the (0, 0, 1) direction. In the TmNSe2O9 sheet, Tm is bonded to six O atoms to form TmO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.17–2.27 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.56 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Se–O bond distances ranging from 1.67–1.99 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Se–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a water-like geometry to one Se and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Tm and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Tm and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom. In the eighth O site, O is bonded in a water-like geometry to one N and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom.