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DOE OSTI2020

Materials Data on Na2BiO3 by Materials Project

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/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 NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Na–O bond distances ranging from 2.44–2.72 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Na–O bond distances ranging from 2.40–2.72 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Na–O bond distances ranging from 2.46–2.51 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Bi–O bond distances ranging from 2.38–2.41 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Bi–O bond distances ranging from 2.17–2.19 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ni11O24 by Materials Project

Na13Ni11O24 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Na–O bond distances ranging from 2.22–2.48 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Na–O bond distances ranging from 2.19–2.31 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.43 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.42 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Na–O bond distances ranging from 2.22–2.48 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Na–O bond distances ranging from 2.22–2.41 Å. There are eleven inequivalent Ni+3.18+ sites. In the first Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.94–2.13 Å. In the second Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.92–2.19 Å. In the third Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.20 Å. In the fourth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.92–2.21 Å. In the fifth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.92–2.19 Å. In the sixth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.91–2.21 Å. In the seventh Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.94–2.13 Å. In the eighth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.19 Å. In the ninth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.19 Å. In the tenth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.20 Å. In the eleventh Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form ONa3Ni3 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form distorted ONa3Ni3 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form distorted ONa3Ni3 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form ONa3Ni3 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SiBSbO7 by Materials Project

Na3BSiSbO7 crystallizes in the monoclinic P2_1/m 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 2.46–2.81 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.56 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.42 Å) B–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.12–2.26 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one B atom. In the second O site, O is bonded to three Na, one B, and one Sb atom to form a mixture of distorted edge and face-sharing ONa3BSb trigonal bipyramids. In the third O site, O is bonded to three Na, one B, and one Sb atom to form a mixture of distorted edge and face-sharing ONa3BSb trigonal bipyramids. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Si, and one Sb atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Si, and one Sb atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na, one Si, and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SiBiBO7 by Materials Project

Na3BSiBiO7 crystallizes in the monoclinic P2_1/m 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 2.43–2.86 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 2.26–2.60 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. All Si–O bond lengths are 1.65 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.33 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one B atom. In the second O site, O is bonded in a 1-coordinate geometry to three Na, one B, and one Bi atom. In the third O site, O is bonded to three Na, one B, and one Bi atom to form distorted corner-sharing ONa3BiB trigonal bipyramids. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Si, and one Bi atom. In the fifth O site, O is bonded to two equivalent Na, one Si, and one Bi atom to form distorted corner-sharing ONa2SiBi tetrahedra. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Si, and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2OsO7 by Materials Project

Na2OsO7 crystallizes in the monoclinic P2_1 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 2.36–2.95 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 2.25–2.70 Å. Os is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Os–O bond distances ranging from 1.75–1.83 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Os atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Os atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na and one Os atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one Os atom. In the fifth 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 sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Os atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZr(PO4)2 by Materials Project

NaZr(PO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.61–2.95 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 2.34–2.65 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.15 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 ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–31°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a bent 120 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 bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the eighth O site, O is bonded in a linear geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SNO8 by Materials Project

Na3NSO8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Na3NSO8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent SO4 tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.73 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the second O site, O is bonded in a 5-coordinate geometry to four Na and one S atom. In the third O site, O is bonded in a tetrahedral geometry to three Na and one S atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one N atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Na and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe12O19 by Materials Project

NaFe12O19 is beta indium sulfide-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.86–3.00 Å. In the second Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.87–3.00 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.08 Å) Fe–O bond lengths. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.08 Å) Fe–O bond lengths. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.89–2.27 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. In the ninth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the tenth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.08 Å) Fe–O bond lengths. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.05 Å) Fe–O bond lengths. In the fifteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. All Fe–O bond lengths are 1.94 Å. In the sixteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the tenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the eleventh O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the twelfth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B4O17 by Materials Project

Na2B4O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.21–3.01 Å. In the second Na site, Na is bonded in a hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.61–2.90 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.31–1.48 Å. There are nine inequivalent O sites. In the first 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 second O site, O is bonded in a bent 120 degrees geometry to one Na and one B 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 1.25 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fifth 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 sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent B atoms. In the eighth O site, O is bonded in a water-like geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2WO6 by Materials Project

Na2WO6 crystallizes in the orthorhombic Pbca 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 seven O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.03 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 2.29–2.70 Å. W is bonded in a tetrahedral geometry to four O atoms. There are a spread of W–O bond distances ranging from 1.81–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Na and one W atom. In the second O site, O is bonded in a T-shaped geometry to two Na and one W atom. In the third O site, O is bonded to three Na and one W atom to form distorted edge-sharing ONa3W trigonal pyramids. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2OsO8 by Materials Project

Na2OsO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO5 trigonal bipyramid, corners with three equivalent OsO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with three equivalent OsO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. Os is bonded to five O atoms to form OsO5 trigonal bipyramids that share corners with three equivalent NaO5 trigonal bipyramids and corners with three equivalent NaO4 trigonal pyramids. There are a spread of Os–O bond distances ranging from 1.76–1.91 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Os atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Os atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Os atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a single-bond geometry to one Os atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSeO3 by Materials Project

NaSeO3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaSeO3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent NaO6 octahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–79°. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. In the second Na site, Na is bonded to six O atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.69 Å) and one longer (1.70 Å) Se–O bond length. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Se atom. In the third O site, O is bonded to three Na and one Se atom to form distorted corner-sharing ONa3Se tetrahedra. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ce2(Si4O11)3 by Materials Project

(Na2Ce(Si3O8)2)4O2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one water molecule and one Na2Ce(Si3O8)2 framework. In the Na2Ce(Si3O8)2 framework, 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 2.30–2.81 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.42–2.73 Å. Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.18–2.76 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Si atoms. In the third O site, O is bonded in a distorted linear geometry to one Ce and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and two Si atoms. In the fifth O site, O is bonded to two equivalent Na, one Ce, and one Si atom to form distorted edge-sharing ONa2CeSi tetrahedra. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Na atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ce, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na5MnO5 by Materials Project

Na5MnO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, corners with four equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.26–2.44 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO5 square pyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.60 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with two equivalent NaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent MnO5 trigonal bipyramids, edges with four equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.24–2.61 Å. Mn is bonded to five O atoms to form MnO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, corners with six equivalent NaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO5 square pyramids, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.78–1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one Mn atom. In the second O site, O is bonded to five Na and one Mn atom to form a mixture of distorted edge and corner-sharing ONa5Mn octahedra. The corner-sharing octahedra tilt angles range from 6–29°. In the third O site, O is bonded in a 6-coordinate geometry to five Na and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MoO6 by Materials Project

Na2MoO6 crystallizes in the orthorhombic Pbca 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 distorted NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with three equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 90°. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with four equivalent MoO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with three equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Na and one Mo atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the second O site, O is bonded in an L-shaped geometry to two Na atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4XeO12 by Materials Project

XeNa4O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.17 Å. 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 2.24–2.64 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Xe and three Na atoms to form corner-sharing ONa3Xe tetrahedra. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a distorted see-saw-like geometry to three Na and one O atom. The O–O bond length is 1.37 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.36 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4XeO12 by Materials Project

XeNa4O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.16 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–3.00 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.36–3.03 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Xe and three Na atoms to form corner-sharing ONa3Xe tetrahedra. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na and one O atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2WO6 by Materials Project

Na2WO6 crystallizes in the orthorhombic Pbca 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 2.25–2.89 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four equivalent WO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with four equivalent NaO5 square pyramids. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one W atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded to three Na and one W atom to form edge-sharing ONa3W trigonal pyramids. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom.

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