DOI: 10.17188/1729364
title: Materials Data on Cs3Rb5(SeO4)4 by Materials Project

description: Cs3Rb5(SeO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.57 Å. There are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.58 Å. In the second 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 3.01–3.51 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 3.01–3.51 Å. In the fourth 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 3.02–3.51 Å. In the fifth 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 3.02–3.51 Å. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the fourth Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three Rb1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three Rb1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three Rb1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, four Rb1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, two Rb1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, three Rb1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, two Rb1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, three Rb1+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, two Rb1+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, three Rb1+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, three Rb1+, and one Se6+ atom.