Materials Data on Rb2Te(MoO5)3 by Materials Project

Abstract

Rb2Te(MoO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.61 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.23 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. Te is bonded in a tetrahedral geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.81–1.89 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, two Mo, and one Te atom. In the third O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Rb and one Te atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one O atom.