Materials Data on Sm(SeO4)2 by Materials Project

Abstract

Sm(SeO3)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Sm(SeO3)2 framework. In the Sm(SeO3)2 framework, Sm is bonded to seven O atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent SeO4 tetrahedra and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.34–2.50 Å. There are two inequivalent Se sites. In the first 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 1.70–1.76 Å. In the second Se site, Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share corners with two equivalent SmO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.69–2.44 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one Se atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Sm and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Sm and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Se atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Se atom.