Materials Data on La(SeO3)2 by Materials Project

Abstract

La(SeO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two La(SeO3)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.80 Å. In the second La2+ site, La2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.85 Å. There are four inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the third Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.73 Å. In the fourth Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one La2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La2+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La2+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La2+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one La2+ and one Se5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La2+ and one Se5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La2+ and one Se5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La2+ and one Se5+ atom.