Materials Data on Rb2LiMn3F12 by Materials Project

Abstract

Rb2LiMn3F12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.97–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.97–3.47 Å. Li1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.74 Å. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–F bond distances ranging from 1.86–2.16 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Mn–F bond distances ranging from 1.86–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Mn–F bond distances ranging from 1.85–2.16 Å. In the fourth Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Mn–F bond distances ranging from 1.85–2.12 Å. In the fifth Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mn–F bond distances ranging from 1.86–2.12 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+, one Li1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Mn3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and two Mn3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+, one Li1+, and one Mn3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+, one Li1+, and one Mn3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Mn3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one Mn3+ atom.