DOI: 10.17188/1754015
title: Materials Data on Ba4TiAl3P4(O5F)4 by Materials Project

description: Ba4TiAl3P4(O5F)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to seven O and two F atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. There are one shorter (2.68 Å) and one longer (2.88 Å) Ba–F bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to ten O and two F atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.47 Å. There are one shorter (2.70 Å) and one longer (2.91 Å) Ba–F bond lengths. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O and two equivalent F atoms to form AlO4F2 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.90 Å) and two longer (1.94 Å) Al–O bond length. Both Al–F bond lengths are 1.83 Å. In the second Al site, Al is bonded to four O and two equivalent F atoms to form AlO4F2 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.88 Å) and two longer (1.95 Å) Al–O bond length. Both Al–F bond lengths are 1.85 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO4F2 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ba, one Ti, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ba and two Al atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Ti, and one Al atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba, one Ti, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ba, one Al, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Al, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two Ba and one Al atom. In the second F site, F is bonded in a distorted single-bond geometry to two Ba and one Al atom.