Materials Data on NaTi5Se8 by Materials Project

Abstract

NaTi5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.37–3.57 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.57 Å) and two longer (2.62 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–Se bond distances ranging from 2.50–2.74 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ti–Se bond distances ranging from 2.49–2.68 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and four Ti3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three equivalent Ti3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti3+ atoms.