Materials Data on RbMgCO3F by Materials Project

Abstract

RbMgCO3F crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to ten O2- and three equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.23 Å. There are one shorter (3.11 Å) and two longer (3.14 Å) Rb–F bond lengths. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.03 Å) and two longer (2.23 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Rb1+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Mg2+, and one C4+ atom. F1- is bonded in a linear geometry to three equivalent Rb1+ and two equivalent Mg2+ atoms.