Materials Data on MgSe2(NO7)2 by Materials Project

Abstract

MgSe2(NO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgSe2(NO7)2 sheet oriented in the (1, 0, 0) direction. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Se–O bond distances ranging from 1.63–2.16 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one N and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom.