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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KNa2(PO3)3 by Materials Project

KNa2(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.48 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.60 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 three equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.49–1.65 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 43–57°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Na1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na3P3O10 by Materials Project

K2Na3P3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.21 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.89 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.42 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 three equivalent NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–41°. There is three shorter (1.53 Å) and one longer (1.67 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.62 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, two Na1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, two Na1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two Na1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaP2O11 by Materials Project

K3NaP2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to five O atoms to form distorted KO5 square pyramids that share corners with two equivalent KO5 square pyramids, corners with two equivalent NaO5 square pyramids, corners with two PO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of K–O bond distances ranging from 2.70–2.96 Å. In the second K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.17 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.59–3.00 Å. Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with two equivalent KO5 square pyramids, corners with four PO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.27–2.58 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 KO5 square pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO5 square pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Na, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to three K atoms. In the third O site, O is bonded in a 2-coordinate geometry to one K and two P atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Na, and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Na, and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.25 Å. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a T-shaped geometry to two equivalent K and one Na atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two K, one Na, and one P atom.

36 MATERIALS SCIENCE↗