Materials Data on Mg2Be3(NF6)2 by Materials Project
Mg2Be3F12N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Mg2Be3F12 framework. In the Mg2Be3F12 framework, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Mg–F bond length. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.03 Å) Mg–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MgF6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) Be–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Be2+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Be2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Be2+ atom.