DOI: 10.17188/1296498
title: Materials Data on K5Li3Ti8(AsO5)8 by Materials Project

description: K5Li3Ti8(AsO5)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.30 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.37 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.39 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.37 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.00 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.36 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.35 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.35 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.77–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two 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 1.86–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Ti–O bond distances ranging from 1.83–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ti–O bond distances ranging from 1.77–2.25 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Ti–O bond distances ranging from 1.75–2.26 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Ti–O bond distances ranging from 1.81–2.07 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ti–O bond distances ranging from 1.76–2.23 Å. There are eight 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 52–56°. There are a spread of As–O bond distances ranging from 1.71–1.73 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 1.71–1.74 Å. In the third 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 49–55°. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. In the fourth 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 51–58°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fifth 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 1.71–1.73 Å. In the sixth 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 50–58°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the seventh 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 50–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the eighth 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 53–57°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Ti4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ti4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ti4+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ti4+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ti4+, and one As5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ti4+, and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Li1+, one Ti4+, and one As5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one As5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ti4+, and one As5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ti4+, and one As5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one As5+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one As5+ atom.