Materials Data on RbNdSe2O11 by Materials Project

Abstract

RbNdSe2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.52 Å. Nd is bonded to six O atoms to form distorted NdO6 pentagonal pyramids that share corners with five SeO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.29–2.55 Å. 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 two equivalent NdO6 pentagonal pyramids. There is two shorter (1.65 Å) and two longer (1.70 Å) Se–O bond length. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent NdO6 pentagonal pyramids. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Rb, one Nd, and one Se atom. In the second O site, O is bonded in a distorted linear geometry to one Rb, one Nd, and one Se atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Rb and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Nd and one Se atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd 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 150 degrees geometry to one Rb, one Nd, and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Nd atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Rb and one O atom. The O–O bond length is 1.24 Å. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Rb and one O atom.