Materials Data on AlNi3F15 by Materials Project

Abstract

Ni3AlF15 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Ni3AlF15 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six F1- atoms to form edge-sharing NiF6 octahedra. There are a spread of Ni–F bond distances ranging from 1.78–1.83 Å. In the second Ni4+ site, Ni4+ is bonded to six F1- atoms to form NiF6 octahedra that share a cornercorner with one AlF4 tetrahedra and edges with two NiF6 octahedra. There are a spread of Ni–F bond distances ranging from 1.77–2.01 Å. Al3+ is bonded to four F1- atoms to form AlF4 tetrahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Al–F bond distances ranging from 1.67–1.74 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 2-coordinate geometry to two equivalent F1- atoms. Both F–F bond lengths are 2.37 Å. 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 Ni4+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two Ni4+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Ni4+ and one F1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ni4+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to one Ni4+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ni4+ atom.