Materials Data on Ta9P2O25 by Materials Project

Abstract

Ta9P2O25 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ta+4.44+ sites. In the first Ta+4.44+ site, Ta+4.44+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.95 Å) and four longer (2.03 Å) Ta–O bond length. In the second Ta+4.44+ site, Ta+4.44+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Ta–O bond distances ranging from 1.85–2.30 Å. In the third Ta+4.44+ site, Ta+4.44+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Ta–O bond distances ranging from 1.86–2.32 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta+4.44+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. There is one shorter (1.85 Å) and one longer (2.03 Å) O–Ta bond length. In the third O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. The O–Ta bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.44+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. The O–Ta bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.44+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.44+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms.