Materials Data on LaRe3O16 by Materials Project

Abstract

LaRe3O16 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LaRe3O16 sheet oriented in the (1, 0, 0) direction. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.43–3.00 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.72–1.77 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one La and one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a distorted linear geometry to one La and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one La and one O atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one La atom. In the thirteenth O site, O is bonded in a single-bond geometry to one La atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Re atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Re atom.