Materials Data on La2(SeO8)3 by Materials Project

Abstract

La2Se3O22O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight water molecules and two La2Se3O22 sheets oriented in the (0, 1, 0) direction. In each La2Se3O22 sheet, La is bonded in a 5-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.27 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.66 Å) and two longer (1.69 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Se atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one La and two O atoms. There is one shorter (1.26 Å) and one longer (2.02 Å) O–O bond length. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and two O atoms. In the eighth O site, O is bonded in a water-like geometry to one La and one Se atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one La and one O atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent La and one Se atom. In the eleventh O site, O is bonded in a single-bond geometry to one Se atom.