Materials Data on Ta2Se3 by Materials Project
Ta2Se3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.53–2.75 Å. In the second Ta3+ site, Ta3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.58–3.03 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ta3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ta3+ atoms.