DOE OSTI2020
MgSbF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five F1- atoms to form MgF5 trigonal bipyramids that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 9–63°. There are a spread of Mg–F bond distances ranging from 1.95–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to five F1- atoms to form MgF5 trigonal bipyramids that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of Mg–F bond distances ranging from 1.95–2.13 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra and corners with six MgF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–F bond distances ranging from 2.16–2.34 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra and corners with six MgF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–F bond distances ranging from 2.16–2.34 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sb3+ atom.