Materials Data on Rb2SbCl3F2 by Materials Project

Abstract

Rb2SbCl3F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six Cl1- and three F1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.42–3.57 Å. There are a spread of Rb–F bond distances ranging from 3.25–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six Cl1- and three F1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.40–3.62 Å. There are a spread of Rb–F bond distances ranging from 3.09–3.20 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six Cl1- and three F1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.53 Å. There are a spread of Rb–F bond distances ranging from 3.10–3.22 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.91–3.07 Å. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–F bond lengths. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. All Sb–Cl bond lengths are 2.68 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Rb1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing ClRb4Sb square pyramids. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Sb3+ atoms. In the third Cl1- site, Cl1- is bonded to four Rb1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing ClRb4Sb square pyramids. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing ClRb4Sb square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+, two equivalent Sb3+, and four F1- atoms. There are two shorter (3.39 Å) and two longer (3.42 Å) Cl–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+, one Sb3+, and one Cl1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+, one Sb3+, and one Cl1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Sb3+ atom.