DOI: 10.17188/1676644
title: Materials Data on Ta6Al8O27F by Materials Project

description: Ta6Al8O27F is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with eight AlO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ta–O bond distances ranging from 1.92–2.12 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with eight AlO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.11 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with eight AlO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with eight AlO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ta–O bond distances ranging from 1.92–2.10 Å. In the fifth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with eight AlO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.10 Å. In the sixth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with eight AlO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six TaO6 octahedra and edges with three AlO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Al–O bond distances ranging from 1.89–1.92 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six TaO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six TaO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the fourth Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with six TaO6 octahedra and edges with three AlO5F octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. The Al–F bond length is 1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six TaO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the sixth Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with six TaO6 octahedra and edges with three AlO5F octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Al–O bond distances ranging from 1.84–1.97 Å. The Al–F bond length is 1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six TaO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Al–O bond distances ranging from 1.87–2.05 Å. In the eighth Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with six TaO6 octahedra and edges with three AlO5F octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. The Al–F bond length is 1.98 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ta atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Ta atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Ta and two Al atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Ta and two Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to one Ta and two Al atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Ta and two Al atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Ta and two Al atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Ta and two Al atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to two Ta and one Al atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to two Ta and one Al atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Ta and one Al atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to two Ta and one Al atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to two Ta and one Al atom. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to two Ta and one Al atom. In the twenty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. F is bonded in a distorted trigonal non-coplanar geometry to three Al atoms.