Materials Data on Cs2Mn2Be3F12 by Materials Project

Cs2Be3Mn2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.07–3.36 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 13–46°. There are a spread of Be–F bond distances ranging from 1.56–1.58 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.17 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.18 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Be2+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Be2+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Be2+, and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Be2+, and one Mn2+ atom.