Materials Data on NaAl6Fe3Si6B3H3O30F by Materials Project

Abstract

NaFe3Al6B3Si6H3O30F crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.49–2.82 Å. The Na–F bond length is 2.69 Å. Fe2+ is bonded to five O2- and one F1- atom to form distorted FeO5F octahedra that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent FeO5F octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.39 Å. The Fe–F bond length is 2.21 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one FeO5F octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO5F octahedra, corners with three equivalent AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Fe2+, two equivalent Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Fe2+ atoms.