DOI: 10.17188/1675611
title: Materials Data on CsRb3(Mo3O10)2 by Materials Project

description: CsRb3(Mo3O10)2 crystallizes in the triclinic P1 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 3.11–3.75 Å. There are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.32 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.47 Å. There are six 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 1.74–2.20 Å. In the second 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 1.74–2.21 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 1.75–2.52 Å. In the fourth 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 1.75–2.51 Å. In the fifth 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 1.75–2.40 Å. In the sixth 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 1.75–2.39 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Rb1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Cs1+, one Rb1+, and two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Cs1+, one Rb1+, and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+, two Rb1+, and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms.