Materials Data on Ba4NbP4(O9F)2 by Materials Project
Ba4NbP4(O9F)2 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 one F atom. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. The Ba–F bond length is 2.54 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to eight O and one F atom. There are a spread of Ba–O bond distances ranging from 2.67–3.17 Å. The Ba–F bond length is 2.59 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.10 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 NbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. 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 a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ba, one Nb, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Nb, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Nb atom. In the sixth O site, O is bonded in a single-bond geometry to three Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. F is bonded in a bent 120 degrees geometry to two Ba atoms.