Materials Data on CsRbMo3O10 by Materials Project

Abstract

CsRbMo3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.68 Å. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.23 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.21 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.48 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Rb1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Rb1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, two equivalent Rb1+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Rb1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom.