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DOE OSTI2020

Materials Data on Na7(WO3)20 by Materials Project

Na7(WO3)20 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.75 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.75 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.69–2.80 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.68–2.78 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.81 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.78 Å. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.70–2.82 Å. There are twenty inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of W–O bond distances ranging from 1.84–2.04 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. In the seventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the eighth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.92–2.00 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. In the eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the thirteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the fourteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.91 Å) and five longer (1.95 Å) W–O bond length. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are five shorter (1.95 Å) and one longer (2.06 Å) W–O bond lengths. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–1.95 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.95–2.02 Å. In the twentieth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the eighteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the nineteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twentieth O site, O is bonded in a linear geometry to two W atoms. In the twenty-first O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-second O site, O is bonded in a linear geometry to two W atoms. In the twenty-third O site, O is bonded in a linear geometry to two W atoms. In the twenty-fourth O site, O is bonded in a linear geometry to two W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two W atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two W atoms. In the twenty-seventh O site, O is bonded in a linear geometry to two W atoms. In the twenty-eighth O site, O is bonded in a linear geometry to two W atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two W atoms. In the thirtieth O site, O is bonded in a linear geometry to two W atoms. In the thirty-first O site, O is bonded in a linear geometry to two W atoms. In the thirty-second O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirty-third O site, O is bonded in a linear geometry to two W atoms. In the thirty-fourth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-fifth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-sixth O site, O is bonded in a linear geometry to two W atoms. In the thirty-seventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the thirty-ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fortieth O site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4FeO5 by Materials Project

Na4FeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with nine NaO6 octahedra, and edges with three FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Na–O bond distances ranging from 2.36–2.41 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with ten NaO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 13–25°. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with nine NaO6 octahedra, and edges with two FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–35°. There are a spread of Na–O bond distances ranging from 2.40–2.73 Å. In the fourth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with nine NaO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 10–37°. There are a spread of Na–O bond distances ranging from 2.34–2.81 Å. In the fifth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with ten NaO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Na–O bond distances ranging from 2.30–2.85 Å. In the sixth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, corners with two FeO5 square pyramids, edges with eight NaO6 octahedra, and edges with two FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of Na–O bond distances ranging from 2.34–2.55 Å. In the seventh Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, corners with two FeO5 square pyramids, edges with nine NaO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–35°. There are a spread of Na–O bond distances ranging from 2.40–2.70 Å. In the eighth Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with five NaO6 octahedra, corners with two FeO5 square pyramids, edges with nine NaO6 octahedra, and edges with two FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. In the ninth Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, corners with six FeO5 square pyramids, and edges with eight NaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Na–O bond distances ranging from 2.43–2.70 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with eight NaO6 octahedra and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–72°. There are a spread of Fe–O bond distances ranging from 1.79–1.85 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with eight NaO6 octahedra and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–73°. There are a spread of Fe–O bond distances ranging from 1.80–1.84 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom. In the second O site, O is bonded to five Na and one Fe atom to form ONa5Fe octahedra that share corners with three ONa5Fe octahedra, a cornercorner with one ONa4Fe trigonal bipyramid, edges with five ONa5Fe octahedra, and an edgeedge with one ONa4Fe trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–12°. In the third O site, O is bonded to five Na and one Fe atom to form distorted ONa5Fe octahedra that share corners with two ONa5Fe octahedra, edges with eight ONa5Fe octahedra, and edges with two equivalent ONa4Fe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°. In the fourth O site, O is bonded to five Na and one Fe atom to form distorted ONa5Fe octahedra that share corners with two ONa5Fe octahedra, corners with two equivalent ONa4Fe trigonal bipyramids, edges with five ONa5Fe octahedra, and edges with two ONa4Fe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–19°. In the fifth O site, O is bonded to five Na and one Fe atom to form distorted ONa5Fe octahedra that share corners with three ONa5Fe octahedra, corners with two ONa4Fe trigonal bipyramids, edges with seven ONa5Fe octahedra, and edges with two equivalent ONa4Fe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–19°. In the sixth O site, O is bonded to four Na and one Fe atom to form distorted ONa4Fe trigonal bipyramids that share corners with five ONa5Fe octahedra, corners with four ONa4Fe trigonal bipyramids, and edges with two ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 22–82°. In the seventh O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom. In the eighth O site, O is bonded to five Na and one Fe atom to form distorted ONa5Fe octahedra that share corners with four ONa5Fe octahedra, corners with three ONa4Fe trigonal bipyramids, and edges with six ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the ninth O site, O is bonded to four Na and one Fe atom to form distorted ONa4Fe trigonal bipyramids that share corners with three ONa5Fe octahedra, corners with four ONa4Fe trigonal bipyramids, and edges with five ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 22–80°. In the tenth O site, O is bonded in a 6-coordinate geometry to five Na and one Fe atom.

36 MATERIALS SCIENCE↗
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 Na7Si51 by Materials Project

(Na)3Na4Si51 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve sodium molecules and one Na4Si51 framework. In the Na4Si51 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.39 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.40 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.39 Å. There are twenty-seven inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.39 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fifth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the sixth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the seventh Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the eighth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.41 Å. In the ninth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.38 Å. In the tenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. Both Si–Si bond lengths are 2.37 Å. In the eleventh Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. All Si–Si bond lengths are 2.37 Å. In the thirteenth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a tetrahedral geometry to four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the eighteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the nineteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.38 Å. In the twentieth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.37 Å. In the twenty-first Si site, Si is bonded in a 7-coordinate geometry to three Na and four Si atoms. In the twenty-second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-fourth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.39 Å. In the twenty-fifth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-sixth Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. The Si–Si bond length is 2.39 Å. In the twenty-seventh Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6HfHS5O21 by Materials Project

Na6HfHS5O21 crystallizes in the monoclinic P2_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 corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. In the second 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 2.30–2.71 Å. In the third 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 2.32–2.54 Å. In the fourth Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.60 Å. In the fifth 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 2.41–2.75 Å. In the sixth 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 2.31–2.69 Å. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.35 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Hf and one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Hf, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Hf and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the tenth O site, O is bonded in a distorted tetrahedral geometry to three Na and one S atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Hf, and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Hf, and one S atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Hf, and one S atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one Na, one Hf, and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ti by Materials Project

Na3Ti is Uranium Silicide-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four Ti atoms to form distorted NaNa8Ti4 cuboctahedra that share corners with four equivalent TiNa12 cuboctahedra, corners with fourteen NaNa8Ti4 cuboctahedra, edges with six TiNa12 cuboctahedra, edges with twelve NaNa8Ti4 cuboctahedra, faces with four TiNa12 cuboctahedra, and faces with sixteen NaNa8Ti4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.49–3.58 Å. There are a spread of Na–Ti bond distances ranging from 3.49–3.52 Å. In the second Na site, Na is bonded to eight Na and four Ti atoms to form distorted NaNa8Ti4 cuboctahedra that share corners with four equivalent TiNa12 cuboctahedra, corners with fourteen NaNa8Ti4 cuboctahedra, edges with six TiNa12 cuboctahedra, edges with twelve NaNa8Ti4 cuboctahedra, faces with four TiNa12 cuboctahedra, and faces with sixteen NaNa8Ti4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.46–3.55 Å. There are three shorter (3.52 Å) and one longer (3.53 Å) Na–Ti bond lengths. In the third Na site, Na is bonded to eight Na and four Ti atoms to form distorted NaNa8Ti4 cuboctahedra that share corners with four equivalent TiNa12 cuboctahedra, corners with fourteen NaNa8Ti4 cuboctahedra, edges with six TiNa12 cuboctahedra, edges with twelve NaNa8Ti4 cuboctahedra, faces with four TiNa12 cuboctahedra, and faces with sixteen NaNa8Ti4 cuboctahedra. There are two shorter (3.54 Å) and two longer (3.55 Å) Na–Na bond lengths. There are two shorter (3.51 Å) and two longer (3.54 Å) Na–Ti bond lengths. In the fourth Na site, Na is bonded to eight Na and four Ti atoms to form distorted NaNa8Ti4 cuboctahedra that share corners with four equivalent TiNa12 cuboctahedra, corners with fourteen NaNa8Ti4 cuboctahedra, edges with six TiNa12 cuboctahedra, edges with twelve NaNa8Ti4 cuboctahedra, faces with four TiNa12 cuboctahedra, and faces with sixteen NaNa8Ti4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.47–3.59 Å. There are a spread of Na–Ti bond distances ranging from 3.49–3.52 Å. In the fifth Na site, Na is bonded to eight Na and four Ti atoms to form distorted NaNa8Ti4 cuboctahedra that share corners with four equivalent TiNa12 cuboctahedra, corners with fourteen NaNa8Ti4 cuboctahedra, edges with six TiNa12 cuboctahedra, edges with twelve NaNa8Ti4 cuboctahedra, faces with four TiNa12 cuboctahedra, and faces with sixteen NaNa8Ti4 cuboctahedra. There are one shorter (3.44 Å) and one longer (3.55 Å) Na–Na bond lengths. There are a spread of Na–Ti bond distances ranging from 3.51–3.53 Å. In the sixth Na site, Na is bonded to eight Na and four Ti atoms to form distorted NaNa8Ti4 cuboctahedra that share corners with four equivalent TiNa12 cuboctahedra, corners with fourteen NaNa8Ti4 cuboctahedra, edges with six TiNa12 cuboctahedra, edges with twelve NaNa8Ti4 cuboctahedra, faces with four TiNa12 cuboctahedra, and faces with sixteen NaNa8Ti4 cuboctahedra. There are two shorter (3.51 Å) and two longer (3.54 Å) Na–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Na atoms to form TiNa12 cuboctahedra that share corners with six equivalent TiNa12 cuboctahedra, corners with twelve NaNa8Ti4 cuboctahedra, edges with eighteen NaNa8Ti4 cuboctahedra, faces with eight TiNa12 cuboctahedra, and faces with twelve NaNa8Ti4 cuboctahedra. In the second Ti site, Ti is bonded to twelve Na atoms to form TiNa12 cuboctahedra that share corners with six equivalent TiNa12 cuboctahedra, corners with twelve NaNa8Ti4 cuboctahedra, edges with eighteen NaNa8Ti4 cuboctahedra, faces with eight TiNa12 cuboctahedra, and faces with twelve NaNa8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Ga13 by Materials Project

Ga13Na7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.14–3.43 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.21–3.35 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.08–3.22 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Na–Ga bond distances ranging from 2.99–3.32 Å. In the fifth Na site, Na is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.09–3.21 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.11–3.31 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Na–Ga bond lengths are 3.09 Å. In the eighth Na site, Na is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.12–3.39 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Na and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–2.71 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Na and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.95 Å. In the third Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to seven Na and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.89 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to five Na and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.87 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to six Na and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.86 Å. In the seventh Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are one shorter (2.63 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.77 Å. In the ninth Ga site, Ga is bonded in a 11-coordinate geometry to five Na and six Ga atoms. In the tenth Ga site, Ga is bonded in a 9-coordinate geometry to five Na and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zn7Sn7H24(S13O6)2 by Materials Project

Na10Zn7Sn7H24(S13O6)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in an octahedral geometry to six O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to three equivalent S and three equivalent O atoms. All Na–S bond lengths are 2.89 Å. All Na–O bond lengths are 2.77 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to three S and three O atoms. There are a spread of Na–S bond distances ranging from 2.88–3.00 Å. There are a spread of Na–O bond distances ranging from 2.65–2.70 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to three S and three O atoms. There are one shorter (2.89 Å) and two longer (2.92 Å) Na–S bond lengths. There are one shorter (2.73 Å) and two longer (2.75 Å) Na–O bond lengths. In the fifth Na site, Na is bonded in an octahedral geometry to six O atoms. All Na–O bond lengths are 2.34 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to three equivalent S and three equivalent O atoms. All Na–S bond lengths are 2.95 Å. All Na–O bond lengths are 2.70 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. In the second Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.37 Å. In the third Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with four SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.31–2.47 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share corners with four ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.42–2.44 Å. In the second Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.53 Å. In the third Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. All Sn–S bond lengths are 2.42 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are ten inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four Zn atoms. In the second S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the third S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the fifth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the sixth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the seventh S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the eighth S site, S is bonded in a tetrahedral geometry to three equivalent Zn and one Sn atom. In the ninth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the tenth S site, S is bonded in a trigonal non-coplanar geometry to one Na and two Sn atoms. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to three Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5P3H48C4N(O9F)3 by Materials Project

Na3(H2O)10Na2PH14O10FN(CH3)4H2O(PO3F)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four fluorophosphoric acid molecules; two tetramethylammonium molecules; two water molecules; two Na2PH14O10F ribbons oriented in the (1, 0, 0) direction; and one Na3(H2O)10 ribbon oriented in the (0, 1, 0) direction. In each Na2PH14O10F ribbon, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.54 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 2.27–2.78 Å. P is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. The P–F bond length is 1.62 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a water-like geometry to two Na and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. F is bonded in a single-bond geometry to one P atom. In the Na3(H2O)10 ribbon, there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form a mixture of distorted edge, face, and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Na–O bond distances ranging from 2.35–2.68 Å. In the second Na site, Na is bonded to six O atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. In the third Na site, Na is bonded to six O atoms to form a mixture of distorted edge, face, and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Na–O bond distances ranging from 2.32–2.62 Å. There are twenty inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2B5O11 by Materials Project

Na2B5O11 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four 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 2.30–2.79 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 2.34–2.72 Å. In the third 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 2.34–2.72 Å. In the fourth 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 2.30–2.79 Å. There are ten inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth 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 1.36–1.40 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the seventh 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 1.36–1.40 Å. In the eighth 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 1.36–1.40 Å. In the ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Na and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na and two B atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na and two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Na and two B atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Na and one B atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Na and two B atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two Na and one B atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the twentieth O site, O is bonded in a single-bond geometry to one Na atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Na atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Zr(SiO3)6 by Materials Project

Na4Zr(SiO3)6 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are five 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 2.30–2.98 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 2.26–2.91 Å. In the third 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 2.43–2.99 Å. In the fourth 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 2.49–2.89 Å. In the fifth 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 2.24–2.74 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.14 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Na and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Na and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Fe2C4SO16 by Materials Project

Na2Fe2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.49 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. In the third Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the third Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the fourth Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one C atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Na and one S atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one S atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one S atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaClO3 by Materials Project

NaClO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Na–O bond distances ranging from 2.53–2.83 Å. There are one shorter (2.58 Å) and one longer (2.75 Å) Na–Cl bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to four O and two Cl atoms. There are a spread of Na–O bond distances ranging from 2.53–2.86 Å. There are one shorter (2.57 Å) and one longer (2.73 Å) Na–Cl bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to six O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.87–2.97 Å. There are a spread of Na–Cl bond distances ranging from 2.74–2.77 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to five O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.51–2.83 Å. There are a spread of Na–Cl bond distances ranging from 2.55–3.26 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 3-coordinate 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 in a distorted 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 an L-shaped geometry to one Na and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. 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 3-coordinate geometry to two Na and one O atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted linear geometry to two Na atoms. In the second Cl site, Cl is bonded in a distorted linear geometry to two Na atoms. In the third Cl site, Cl is bonded in a distorted linear geometry to three Na atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti2Si2O11 by Materials Project

Na2Ti2Si2O11 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Na2Ti2Si2O11 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two TiO6 octahedra, edges with four SiO4 tetrahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–O bond distances ranging from 2.48–2.73 Å. In the second Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two TiO6 octahedra, edges with four SiO4 tetrahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–O bond distances ranging from 2.51–2.73 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 2.30–2.75 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 2.29–2.77 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ti–O bond distances ranging from 1.80–1.95 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two NaO8 hexagonal bipyramids, corners with three SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the third Ti site, Ti is bonded to five O atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ti–O bond distances ranging from 1.80–1.95 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two NaO8 hexagonal bipyramids, corners with three SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Na, two Ti, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fourth 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 fifth O site, O is bonded in a 4-coordinate geometry to one Na, two Ti, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ti, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ti, and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ti, and one Si atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Si atoms. In the twenty-first 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 twenty-second 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 Na8Zr3Si16Sn(H4O13)4 by Materials Project

Na8Zr3SnSi16(H4O13)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first 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 2.32–2.47 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 2.31–2.47 Å. In the third 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 2.32–2.48 Å. In the fourth 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 2.32–2.47 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.09 Å) and four longer (2.13 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.14 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.14 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the twenty-fifth O site, O is bonded in a linear geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na15SnGe8P by Materials Project

Na15Ge8SnP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to four Ge and one P atom. There are a spread of Na–Ge bond distances ranging from 3.02–3.26 Å. The Na–P bond length is 2.89 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to two equivalent Sn, two Ge, and one P atom. Both Na–Sn bond lengths are 3.72 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Na–Ge bond lengths. The Na–P bond length is 2.93 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to two equivalent Sn and four Ge atoms. Both Na–Sn bond lengths are 3.52 Å. There are a spread of Na–Ge bond distances ranging from 3.35–3.44 Å. In the fourth Na site, Na is bonded to one Sn, two equivalent Ge, and one P atom to form corner-sharing NaSnGe2P tetrahedra. The Na–Sn bond length is 3.25 Å. Both Na–Ge bond lengths are 3.22 Å. The Na–P bond length is 3.03 Å. In the fifth Na site, Na is bonded in a 2-coordinate geometry to one Sn and five Ge atoms. The Na–Sn bond length is 3.75 Å. There are a spread of Na–Ge bond distances ranging from 3.16–3.40 Å. In the sixth Na site, Na is bonded in a 1-coordinate geometry to four equivalent Ge and one P atom. All Na–Ge bond lengths are 3.13 Å. The Na–P bond length is 2.89 Å. Sn is bonded in a 2-coordinate geometry to fourteen Na atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to eight Na and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.65 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to seven Na and three Ge atoms. The Ge–Ge bond length is 2.56 Å. P is bonded in a 9-coordinate geometry to nine Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4V2O7 by Materials Project

Na4V2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the second 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 2.34–2.76 Å. In the third 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 2.35–2.72 Å. In the fourth 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 2.31–2.85 Å. In the fifth 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 2.38–2.75 Å. In the sixth 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 2.32–2.87 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with five VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.72 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share a cornercorner with one NaO6 octahedra and corners with five VO4 tetrahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with five VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.73 Å. In the tenth 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 2.34–2.72 Å. In the eleventh 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 2.31–2.87 Å. In the twelfth 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 2.32–2.89 Å. In the thirteenth 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 2.34–2.83 Å. In the fourteenth 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 2.34–2.77 Å. In the fifteenth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with five VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 85°. There are a spread of Na–O bond distances ranging from 2.32–2.58 Å. In the sixteenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with five VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 84°. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 Å. In the eighteenth 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 2.35–2.80 Å. In the nineteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, a faceface with one NaO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. In the twentieth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.49 Å. In the twenty-first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. In the twenty-second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.05 Å. In the twenty-third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with five VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. In the twenty-fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, a faceface with one NaO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.37–2.73 Å. In the twenty-fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. In the twenty-sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, a faceface with one NaO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. In the twenty-seventh 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 2.34–2.70 Å. In the twenty-eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with five VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the twenty-ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.07 Å. In the thirtieth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.86 Å. In the thirty-first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with five VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 85°. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the thirty-second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.97 Å. There are sixteen inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of V–O bond distances ranging from 1.71–1.86 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–81°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of V–O bond distances ranging from 1.71–1.86 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of V–O bond distances ranging from 1.71–1.86 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of V–O bond distances ranging from 1.71–1.86 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–81°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–82°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the thirteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner w

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5U5O18 by Materials Project

Na5U5O18 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five 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 2.53–2.92 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 2.41–2.70 Å. In the third 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 2.38–2.95 Å. In the fourth 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 2.44–2.94 Å. In the fifth Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent UO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. There are five inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of U–O bond distances ranging from 1.89–2.49 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of U–O bond distances ranging from 1.88–2.49 Å. In the third U site, U is bonded to six O atoms to form UO6 octahedra that share corners with two UO7 pentagonal bipyramids, corners with two equivalent NaO5 trigonal bipyramids, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.89–2.20 Å. In the fourth U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.89–2.26 Å. In the fifth U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.89–2.26 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na and three U atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na and three U atoms. In the third O site, O is bonded to three Na and one U atom to form distorted ONa3U tetrahedra that share corners with seven ONa3U tetrahedra, a cornercorner with one ONaU3 trigonal pyramid, and an edgeedge with one ONa3U tetrahedra. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one U atom. In the fifth O site, O is bonded to three Na and one U atom to form distorted ONa3U tetrahedra that share corners with six ONa3U tetrahedra, a cornercorner with one ONaU3 trigonal pyramid, and edges with two equivalent ONa3U tetrahedra. In the sixth O site, O is bonded to three Na and one U atom to form distorted ONa3U tetrahedra that share corners with four ONa3U tetrahedra, a cornercorner with one ONaU3 trigonal pyramid, and edges with three ONa3U tetrahedra. In the seventh O site, O is bonded to three Na and one U atom to form distorted ONa3U tetrahedra that share corners with three ONa3U tetrahedra, a cornercorner with one ONaU3 trigonal pyramid, an edgeedge with one ONa3U tetrahedra, and an edgeedge with one ONaU3 trigonal pyramid. In the eighth O site, O is bonded to three Na and one U atom to form distorted ONa3U tetrahedra that share corners with two ONa3U tetrahedra, a cornercorner with one ONaU3 trigonal pyramid, an edgeedge with one ONa3U tetrahedra, and an edgeedge with one ONaU3 trigonal pyramid. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the eleventh O site, O is bonded to one Na and three U atoms to form distorted ONaU3 trigonal pyramids that share corners with three ONa3U tetrahedra, corners with two equivalent ONaU3 trigonal pyramids, and an edgeedge with one ONa3U tetrahedra. In the twelfth O site, O is bonded to one Na and three U atoms to form distorted ONaU3 trigonal pyramids that share corners with two ONa3U tetrahedra, corners with two equivalent ONaU3 trigonal pyramids, and an edgeedge with one ONa3U tetrahedra. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na and one U atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Na and one U atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Na and one U atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Na and one U atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na and three U atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Na and three U atoms.

36 MATERIALS SCIENCE↗