Materials Data on Ta3O8 by Materials Project

Ta3O8 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Ta–O bond distances ranging from 1.93–2.14 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms.