Materials Data on K2LiTi2(AsO5)2 by Materials Project
K2LiTi2(AsO5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.79 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.07 Å. Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.31 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.82–2.29 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti+3.50+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ti+3.50+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, one Ti+3.50+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Li1+, one Ti+3.50+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti+3.50+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Ti+3.50+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ti+3.50+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one As5+ atom.