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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2ZnP2O7 by Materials Project

Na2ZnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.99 Å. In the second 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 2.37–2.55 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. 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 PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZnPO4 by Materials Project

NaZnPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.04 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zn4P3O19 by Materials Project

Na3Zn4P3O19 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.96 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.97 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.99 Å) Zn–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. In the sixth O site, O is bonded in a tetrahedral geometry to four Zn atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Zn3P4O19 by Materials Project

Na6Zn3P4O19 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, corners with three PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–79°. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, corners with three PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–82°. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with six NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. There are a spread of Zn–O bond distances ranging from 1.92–1.98 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–63°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the second O site, O is bonded in a linear geometry to two Na atoms. In the third O site, O is bonded in a 4-coordinate geometry to three equivalent Na and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to three equivalent Na and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three equivalent Na and one P atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three equivalent Na and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Zn, and one P atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Zn, and one P atom.

36 MATERIALS SCIENCE↗