Materials Data on Ta2O5 by Materials Project

Abstract

Ta2O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ta2O5 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share a cornercorner with one TaO6 octahedra and corners with four equivalent TaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ta–O bond distances ranging from 1.90–1.97 Å. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share a cornercorner with one TaO6 octahedra and corners with four equivalent TaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ta–O bond distances ranging from 1.90–1.97 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Ta–O bond distances ranging from 1.91–2.23 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Ta–O bond distances ranging from 1.92–2.23 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, a cornercorner with one TaO5 trigonal bipyramid, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Ta–O bond distances ranging from 1.92–2.23 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, a cornercorner with one TaO5 trigonal bipyramid, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Ta–O bond distances ranging from 1.92–2.23 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.