DOI: 10.17188/1291594
title: Materials Data on NaTi4O8 by Materials Project

description: NaTi4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.04–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.04–2.59 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.05–2.62 Å. There are twelve inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.96–2.21 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.99–2.08 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.26 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.19 Å. In the fifth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the seventh Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the eighth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.10 Å. In the ninth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the tenth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the eleventh Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the twelfth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.11 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid and corners with two equivalent ONaTi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.75+ atoms. In the twelfth O2- site, O2- is bonded to two Na1+ and three Ti+3.75+ atoms to form a mixture of corner and edge-sharing ONa2Ti3 square pyramids. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 tetrahedra that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, and an edgeedge with one ONaTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 tetrahedra that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and an edgeedge with one ONaTi3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a see-saw-like geometry to one Na1+ and three Ti+3.75+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 trigonal pyramids that share corners with two equivalent ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, and an edgeedge with one ONaTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.75+ atoms to form ONaTi3 trigonal pyramids that share corners with two equivalent ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, and an edgeedge with one ONa2Ti3 square pyramid. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.75+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.75+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms.