Materials Data on GdSe2NO11 by Materials Project
Gd(SeO4)2NOO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; two nitroxyl molecules; and one Gd(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Gd(SeO4)2 sheet, Gd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.72 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Gd and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Gd atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Gd and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Gd and one Se atom.