Materials Data on Cs4Mg3F10 by Materials Project
Cs4Mg3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.58 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mg–F bond distances ranging from 1.94–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form face-sharing MgF6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Mg–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the third F1- site, F1- is bonded in a linear geometry to four Cs1+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms.