Materials Data on Li2Ti4Co(AsO5)4 by Materials Project
Li2Ti4Co(AsO5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AsO4 tetrahedra, edges with two LiO6 octahedra, and faces with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one LiO6 octahedra, and faces with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two TiO6 octahedra, corners with four AsO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.03–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four AsO4 tetrahedra, an edgeedge with one LiO6 octahedra, and faces with two TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.35 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 LiO6 octahedra, corners with two TiO6 octahedra, corners with four AsO4 tetrahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Ti–O bond distances ranging from 1.74–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four AsO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Ti–O bond distances ranging from 1.77–2.22 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four AsO4 tetrahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ti–O bond distances ranging from 1.79–2.17 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.72–2.31 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.35 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four AsO4 tetrahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ti–O bond distances ranging from 1.75–2.22 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four AsO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.74–2.25 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.31 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two TiO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one LiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–O bond distances ranging from 2.06–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two TiO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–O bond distances ranging from 2.07–2.17 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 a cornercorner with one CoO6 octahedra, corners with two LiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of As–O bond distances ranging from 1.69–1.73 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two LiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two LiO6 octahedra, and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. In the seventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two TiO6 octahedra, and corners with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the eighth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three LiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to 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 4-coordinate geometry to one Li1+, two Ti4+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co2+, and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and one Co2+ atom. 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 distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and one Co2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Ti4+, and one As5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Co2+, and one As5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one As5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom.