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DOE OSTI2020

Materials Data on Na3PO12 by Materials Project

Na3PO12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.17–2.61 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.59 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.98 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.76 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the sixth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.46 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 NaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.50–1.80 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Na and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one P atom. In the fifth O site, O is bonded in an L-shaped geometry to one Na and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.33 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Na atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the twelfth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.26 Å. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fourteenth 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 fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.37 Å) O–O bond length. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one O atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three Na atoms. In the twenty-second O site, O is bonded in a single-bond geometry to one O atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPO4 by Materials Project

NaPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.35–3.00 Å. In the second Na site, Na is bonded to six O 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 2.39–2.50 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 corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Na and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(PO3)4 by Materials Project

Na3(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with seven PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with three NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.50 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 three NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–68°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There is two shorter (1.49 Å) and two longer (1.64 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 NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Na and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Na and one P atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2P2O7 by Materials Project

Na2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form NaO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.67 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 corners with three equivalent NaO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share 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 1.52–1.63 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3PO4 by Materials Project

Na3PO4 crystallizes in the tetragonal P4_2/mnm 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 four shorter (2.65 Å) and four longer (2.72 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.30 Å) Na–O bond lengths. P5+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.61 Å) and two longer (1.64 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPO by Materials Project

NaPO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a distorted linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.31 Å. P is bonded in a linear geometry to two equivalent O atoms. Both P–O bond lengths are 1.83 Å. O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(PO4)2 by Materials Project

Na3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five PO4 tetrahedra, and edges with four NaO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three PO4 tetrahedra, edges with five NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, corners with five PO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Na–O bond distances ranging from 2.34–2.65 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 corners with six NaO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with seven NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Na and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Na atoms. In the sixth O site, O is bonded to three Na and one P atom to form distorted corner-sharing ONa3P tetrahedra. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPO4 by Materials Project

NaPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.38 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.84 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom.

36 MATERIALS SCIENCE↗