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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaNa(PO3)3 by Materials Project

BaNaP3O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.08 Å. There are three 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 NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNaPO4 by Materials Project

NaBaPO4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra, edges with three equivalent NaO7 hexagonal pyramids, and faces with two equivalent BaO12 cuboctahedra. There are three shorter (2.32 Å) and three longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share corners with six equivalent NaO7 hexagonal pyramids, a cornercorner with one PO4 tetrahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent PO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. There are one shorter (2.31 Å) and six longer (2.86 Å) Na–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six PO4 tetrahedra, faces with three equivalent NaO7 hexagonal pyramids, and faces with two equivalent NaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.97 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 a cornercorner with one NaO7 hexagonal pyramid, corners with three equivalent NaO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra, edges with three equivalent BaO12 cuboctahedra, and edges with three equivalent NaO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, two Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three equivalent Ba2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa3(PO4)2 by Materials Project

Na3Ba(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to one O atom. The Na–O bond length is 2.39 Å. In the second Na site, Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Na–O bond lengths are 2.30 Å. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent NaO6 octahedra. There are six shorter (2.78 Å) and six longer (3.25 Å) Ba–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Na, three equivalent Ba, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ba, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNaPO4 by Materials Project

NaBaPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.85 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.01 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three equivalent Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Ba2+, and one P5+ atom.

36 MATERIALS SCIENCE↗