Materials Data on Ta4O by Materials Project

Abstract

Ta4O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a square co-planar geometry to four equivalent O atoms. All Ta–O bond lengths are 2.30 Å. In the second Ta site, Ta is bonded in a single-bond geometry to four equivalent Ta and one O atom. All Ta–Ta bond lengths are 2.81 Å. The Ta–O bond length is 2.10 Å. In the third Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. O is bonded to six Ta atoms to form a mixture of edge and corner-sharing OTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.