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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NbP2O9F by Materials Project

Ba2NbP2O9F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.66–3.18 Å. The Ba–F bond length is 2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.69–3.17 Å. The Ba–F bond length is 2.73 Å. Nb5+ is bonded to five O2- and one F1- atom to form NbO5F octahedra that share corners with four PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.79–2.05 Å. The Nb–F bond length is 2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO5F octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO5F octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Nb5+ atom. F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗