DOI: 10.17188/1723128
title: Materials Data on Na3Ti8O16 by Materials Project

description: Na3Ti8O16 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.61 Å. There are eight inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the third Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ti–O bond distances ranging from 1.97–2.05 Å. In the fourth Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the fifth Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the sixth Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the eighth Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti+3.62+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti+3.62+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.62+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.62+ atoms to form distorted ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with two equivalent ONaTi3 trigonal pyramids, edges with four ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and an edgeedge with one ONaTi3 trigonal pyramid. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.62+ atoms to form distorted ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with two equivalent ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and an edgeedge with one ONaTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.62+ atoms to form distorted ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with two equivalent ONaTi3 trigonal pyramids, edges with four ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with two equivalent ONaTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.62+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.62+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with two equivalent ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, and edges with four ONa2Ti3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.62+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with two equivalent ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, and edges with two equivalent ONa2Ti3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.62+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, edges with four ONa2Ti3 trigonal bipyramids, and edges with two equivalent ONaTi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.62+ atoms. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.62+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with three ONa2Ti3 trigonal bipyramids, corners with three ONaTi3 trigonal pyramids, and edges with three ONa2Ti3 square pyramids. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.62+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four ONa2Ti3 square pyramids, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with three ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two equivalent ONa2Ti3 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti+3.62+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti+3.62+ atoms.