DOI: 10.17188/1665028
title: Materials Data on Rb2Mo3Se3O16 by Materials Project

description: Rb2Mo3Se3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.62 Å. There are three inequivalent Mo6+ sites. In the first 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 1.74–2.36 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 1.72–2.37 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 1.73–2.29 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.80 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.80 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.76 Å) Se–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one Mo6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Mo6+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo6+, and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se4+ atom.