DOI: 10.17188/1287847
title: Materials Data on K3Li5Al6Si10(O5F)6 by Materials Project

description: K3Li4Al4Si6(O5F)4LiAl2Si4(O5F)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K3Li4Al4Si6(O5F)4 sheet oriented in the (0, 0, 1) direction and one LiAl2Si4(O5F)2 sheet oriented in the (0, 0, 1) direction. In the K3Li4Al4Si6(O5F)4 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.69–3.02 Å. The K–F bond length is 2.63 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) K–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are one shorter (2.00 Å) and two longer (2.06 Å) Li–O bond lengths. The Li–F bond length is 1.95 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. There are one shorter (2.15 Å) and one longer (2.47 Å) Li–F bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share a cornercorner with one AlO2F2 tetrahedra, a cornercorner with one SiO4 trigonal pyramid, and an edgeedge with one SiO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.94 Å. In the second Al3+ site, Al3+ is bonded to two O2- and two F1- atoms to form AlO2F2 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There is one shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. There is one shorter (1.72 Å) and one longer (1.74 Å) Al–F bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form distorted SiO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.81 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO2F2 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.56–1.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+ and two Al3+ atoms to form distorted corner-sharing OLi2Al2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Al3+, and one Si4+ atom to form distorted corner-sharing OLi2AlSi tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to one K1+, one Li1+, and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one K1+, two Li1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one Al3+ atom. In the LiAl2Si4(O5F)2 sheet, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with four SiO4 tetrahedra. There are two shorter (1.95 Å) and two longer (2.36 Å) Li–O bond lengths. Both Li–F bond lengths are 2.37 Å. Al3+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Al–O bond distances ranging from 1.79–1.93 Å. The Al–F bond length is 1.75 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4F2 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4F2 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.63–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Al3+ atom.