Materials Data on NaTi3O6 by Materials Project

Abstract

NaTi3O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.32–2.75 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 2.34–2.72 Å. There are six inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ 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 47–56°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the second Ti+3.67+ site, Ti+3.67+ 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 49–53°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the third Ti+3.67+ site, Ti+3.67+ 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 45–56°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the fourth Ti+3.67+ site, Ti+3.67+ 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 47–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the fifth Ti+3.67+ site, Ti+3.67+ 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 47–56°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the sixth Ti+3.67+ site, Ti+3.67+ 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 45–56°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.67+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with five ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with two ONaTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.67+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with five ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with three ONaTi3 trigonal pyramids. In the third O2- site, O2- is bonded to two Na1+ and three Ti+3.67+ atoms to form distorted ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with four ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with five ONaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Na1+ and three Ti+3.67+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with eight ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with three ONaTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.67+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with five ONaTi3 trigonal pyramids, and edges with two ONaTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.67+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with seven ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.67+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with five ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with two ONaTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.67+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with three ONaTi3 trigonal pyramids, and edges with two ONaTi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and three Ti+3.67+ atoms.