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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. there are three 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 2.35–2.86 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Na–O bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There is two shorter (1.96 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.97–1.99 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 four ZnO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 two Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, 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 distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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 NaZn(PO3)3 by Materials Project

NaZn(PO3)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.47 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Zn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn5(PO4)4 by Materials Project

Na2Zn5(PO4)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.54 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.97 Å) and two 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 corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight 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 trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two 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. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ 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 trigonal planar geometry to two Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnP2O7 by Materials Project

Na2ZnP2O7 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 a spread of Na–O bond distances ranging from 2.40–2.78 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Na–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.97 Å. 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 1.51–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnPO12 by Materials Project

Na2ZnPO12 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 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–3.02 Å. Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the second 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 third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Zn atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zn3P3O16 by Materials Project

Na3Zn3P3O16 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 2.32–2.50 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.98 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are six 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 distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in a 6-coordinate geometry to three equivalent Na and three equivalent O atoms. All O–O bond lengths are 1.83 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one O atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn2P3O19 by Materials Project

NaZn2P3O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.66 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.08 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.57 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. There are three 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 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 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 1.50–1.60 Å. In the third P site, P is bonded to four O 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 1.52–1.68 Å. There are nineteen 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 bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn 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 trigonal planar geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn 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 bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the eleventh 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 twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.30 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourteenth 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 1.23 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnPO5 by Materials Project

Na2ZnPO5 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 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the second Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.37 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.92–1.98 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is two shorter (1.54 Å) and two longer (1.58 Å) P–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Zn, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn2P2O11 by Materials Project

Na2Zn2P2O11 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.68 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 four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.99 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 four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P site, 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 eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zn, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one O 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↗