Materials Data on CsRb2Sb4F15 by Materials Project

Abstract

CsRb2Sb4F15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.52 Å. There are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.80–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.85–3.10 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.72 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.62 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.11 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.15 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and two Sb3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one Rb1+, and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Sb3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one Rb1+, and one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and two Sb3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to one Cs1+, one Rb1+, and two Sb3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, two Rb1+, and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Sb3+ atom.