Materials Data on NdTa2O6 by Materials Project

Abstract

NdTa2O6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.64–2.82 Å. Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta+4.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Ta+4.50+ atoms.