Materials Data on Mn3AlF15 by Materials Project
Mn3AlF15 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mn3AlF15 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six F1- atoms to form edge-sharing MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 1.78–1.92 Å. In the second Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share a cornercorner with one AlF4 tetrahedra and edges with two MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 1.75–1.99 Å. Al3+ is bonded to four F1- atoms to form AlF4 tetrahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Al–F bond distances ranging from 1.65–1.77 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a 8-coordinate geometry to four F1- atoms. There are two shorter (2.54 Å) and two longer (2.69 Å) F–F bond lengths. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two Mn4+ and one F1- atom. In the fifth F1- site, F1- is bonded in a water-like geometry to two Mn4+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Mn4+ and one F1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to one Mn4+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom.