Materials Data on Ta10O9 by Materials Project

Abstract

Ta10O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.07–2.39 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.13–2.39 Å. In the third Ta site, Ta is bonded to five O atoms to form distorted TaO5 trigonal bipyramids that share corners with two equivalent TaO5 square pyramids, corners with two equivalent TaO4 trigonal pyramids, an edgeedge with one TaO5 square pyramid, edges with two equivalent TaO5 trigonal bipyramids, and edges with two equivalent TaO4 trigonal pyramids. There are a spread of Ta–O bond distances ranging from 2.06–2.21 Å. In the fourth Ta site, Ta is bonded to four O atoms to form distorted TaO4 trigonal pyramids that share corners with two equivalent TaO5 square pyramids, corners with two equivalent TaO5 trigonal bipyramids, corners with two equivalent TaO4 trigonal pyramids, and edges with two equivalent TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 2.13–2.30 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to four O atoms. There are a spread of Ta–O bond distances ranging from 2.06–2.66 Å. In the sixth Ta site, Ta is bonded to six O atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra, edges with nine TaO6 octahedra, and edges with two equivalent TaO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ta–O bond distances ranging from 2.22–2.36 Å. In the seventh Ta site, Ta is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ta–O bond distances ranging from 2.26–2.49 Å. In the eighth Ta site, Ta is bonded to five O atoms to form distorted TaO5 square pyramids that share corners with three equivalent TaO6 octahedra, corners with two equivalent TaO5 trigonal bipyramids, corners with two equivalent TaO4 trigonal pyramids, edges with three TaO6 octahedra, edges with two equivalent TaO5 square pyramids, and an edgeedge with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 2.21–2.57 Å. In the ninth Ta site, Ta is bonded to six O atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 square pyramids, edges with nine TaO6 octahedra, and an edgeedge with one TaO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ta–O bond distances ranging from 2.13–2.45 Å. In the tenth Ta site, Ta is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ta–O bond distances ranging from 2.27–2.35 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the second O site, O is bonded in a 6-coordinate geometry to six Ta atoms. In the third O site, O is bonded to six Ta atoms to form edge-sharing OTa6 octahedra. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Ta atoms. In the fifth O site, O is bonded to six Ta atoms to form a mixture of distorted edge and corner-sharing OTa6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O site, O is bonded in a 6-coordinate geometry to six Ta atoms. In the seventh O site, O is bonded to six Ta atoms to form a mixture of distorted edge and corner-sharing OTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O site, O is bonded to six Ta atoms to form a mixture of distorted edge and corner-sharing OTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O site, O is bonded to six Ta atoms to form a mixture of distorted edge and corner-sharing OTa6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.