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DOE OSTI2020

Materials Data on Na2RuO3 by Materials Project

Na2RuO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent RuO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent RuO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are two shorter (2.28 Å) and four longer (2.50 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.30 Å) and two longer (2.31 Å) Na–O bond lengths. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (2.05 Å) and two longer (2.07 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Ru4+ atoms to form a mixture of edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ru4+ atoms to form a mixture of edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2RuO4 by Materials Project

Na2RuO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent RuO5 trigonal bipyramids, edges with two NaO7 pentagonal bipyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.41–2.67 Å. In the 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 2.36–2.93 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent RuO5 trigonal bipyramids, edges with two NaO7 pentagonal bipyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.74 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 2.40–2.77 Å. There are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with four equivalent NaO7 pentagonal bipyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Ru–O bond distances ranging from 1.79–2.04 Å. In the second Ru6+ site, Ru6+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with four equivalent NaO7 pentagonal bipyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Ru–O bond distances ranging from 1.79–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one Ru6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ru6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Ru6+ atoms. In the sixth O2- site, O2- is bonded to three Na1+ and two equivalent Ru6+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ru2 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ru6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2RuO3 by Materials Project

Na2RuO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are two shorter (2.30 Å) and four longer (2.31 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Na–O bond distances ranging from 2.30–2.57 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ru–O bond distances ranging from 2.04–2.09 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ru–O bond distances ranging from 2.04–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Ru4+ atoms to form a mixture of edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Na1+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to four Na1+ and two Ru4+ atoms to form a mixture of edge and corner-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaRuO2 by Materials Project

NaRuO2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.36–2.69 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 2.30–2.59 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 2.35–2.69 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 2.30–2.58 Å. There are four inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.09–2.12 Å. In the second Ru3+ site, Ru3+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Ru–O bond lengths. In the third Ru3+ site, Ru3+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.09–2.11 Å. In the fourth Ru3+ site, Ru3+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.10–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Ru3+ atoms to form edge-sharing ONa3Ru3 octahedra. In the second O2- site, O2- is bonded to three Na1+ and three Ru3+ atoms to form edge-sharing ONa3Ru3 octahedra. In the third O2- site, O2- is bonded to three Na1+ and three Ru3+ atoms to form edge-sharing ONa3Ru3 octahedra. In the fourth O2- site, O2- is bonded to three Na1+ and three Ru3+ atoms to form edge-sharing ONa3Ru3 octahedra. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Ru3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Ru3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Ru3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Ru3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaRuO2 by Materials Project

NaRuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Na–O bond lengths are 2.39 Å. Ru3+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ru–O bond lengths are 2.11 Å. O2- is bonded to three equivalent Na1+ and three equivalent Ru3+ atoms to form a mixture of corner and edge-sharing ONa3Ru3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaRuO3 by Materials Project

NaRuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Na–O bond lengths are 2.73 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.93 Å. O2- is bonded to four equivalent Na1+ and two equivalent Ru5+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11(Ru4O9)4 by Materials Project

Na11(Ru4O9)4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven 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 2.34–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.82 Å. In the 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 2.43–2.78 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.09 Å. In the seventh 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 2.41–2.69 Å. In the eighth 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 2.37–2.72 Å. In the ninth 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 2.36–2.57 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 2.37–2.56 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 2.31–2.51 Å. There are sixteen inequivalent Ru+3.81+ sites. In the first Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ru–O bond distances ranging from 1.92–2.16 Å. In the second Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ru–O bond distances ranging from 1.93–2.13 Å. In the third Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ru–O bond distances ranging from 1.94–2.14 Å. In the fourth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ru–O bond distances ranging from 1.94–2.12 Å. In the fifth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ru–O bond distances ranging from 1.92–2.09 Å. In the sixth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Ru–O bond distances ranging from 1.91–2.07 Å. In the seventh Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ru–O bond distances ranging from 1.93–2.09 Å. In the eighth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Ru–O bond distances ranging from 1.92–2.08 Å. In the ninth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ru–O bond distances ranging from 2.00–2.08 Å. In the tenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ru–O bond distances ranging from 1.98–2.07 Å. In the eleventh Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ru–O bond distances ranging from 1.99–2.09 Å. In the twelfth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ru–O bond distances ranging from 1.98–2.09 Å. In the thirteenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ru–O bond distances ranging from 1.99–2.07 Å. In the fourteenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ru–O bond distances ranging from 1.92–2.07 Å. In the fifteenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.03–2.09 Å. In the sixteenth Ru+3.81+ site, Ru+3.81+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.03–2.08 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ru+3.81+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ru+3.81+ atoms. In the fifth O2- site, O2- is bonded to four Na1+ and two Ru+3.81+ atoms to form distorted ONa4Ru2 pentagonal pyramids that share corners with two equivalent ONa2Ru3 square pyramids, an edgeedge with one ONa2Ru3 square pyramid, and an edgeedge with one ONa3Ru2 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ru+3.81+ atoms. In the seventh O2- site, O2- is bonded to three Na1+ and two Ru+3.81+ atoms to form distorted ONa3Ru2 trigonal bipyramids that share corners with four ONa2Ru3 trigonal bipyramids and an edgeedge with one ONa4Ru2 pentagonal pyramid. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ru+3.81+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and three Ru+3.81+ atoms. In the tenth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted ONa2Ru3 trigonal bipyramids that share corners with four ONa3Ru2 trigonal bipyramids and edges with four ONa2Ru3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the thirteenth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted ONa2Ru3 trigonal bipyramids that share corners with three ONa3Ru2 trigonal bipyramids and an edgeedge with one ONa2Ru3 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the seventeenth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ru+3.81+ atoms. In the twentieth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ru+3.81+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ru+3.81+ atoms. In the twenty-third O2- site, O2- is bonded to three Na1+ and two Ru+3.81+ atoms to form distorted ONa3Ru2 trigonal bipyramids that share corners with six ONa3Ru2 trigonal bipyramids and edges with two ONa2Ru3 trigonal bipyramids. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the twenty-fifth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-sixth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-seventh O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-eighth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted edge-sharing ONa2Ru3 trigonal bipyramids. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ru+3.81+ atoms. In the thirty-third O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted ONa2Ru3 square pyramids that share a cornercorner with one ONa2Ru3 trigonal bipyramid, an edgeedge with one ONa4Ru2 pentagonal pyramid, edges with two equivalent ONa2Ru3 square pyramids, and edges with two ONa2Ru3 trigonal bipyramids. In the thirty-fourth O2- site, O2- is bonded to two Na1+ and three Ru+3.81+ atoms to form distorted ONa2Ru3 square pyramids that share corners with two equivalent ONa4Ru2 pentagonal pyramids, a cornercorner with one ONa2Ru3 trigonal bipyramid, edges with two equivalent ONa2Ru3 square pyramids, and edges with two ONa2Ru3 trigonal bipyramids. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ru+3.81+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ru+3.81+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(RuO2)4 by Materials Project

Na(RuO2)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.82 Å. Ru+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.95–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Ru+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ru+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3RuO4 by Materials Project

Na3RuO4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with four RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent RuO6 octahedra, edges with three RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Na–O bond distances ranging from 2.30–2.67 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with six NaO6 octahedra, and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are four shorter (2.35 Å) and two longer (2.43 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are four shorter (2.30 Å) and two longer (2.83 Å) Na–O bond lengths. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ru–O bond distances ranging from 1.90–2.16 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Ru–O bond distances ranging from 1.90–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Ru5+ atoms to form a mixture of edge and corner-sharing ONa3Ru3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded to four Na1+ and two Ru5+ atoms to form distorted ONa4Ru2 octahedra that share corners with six ONa4Ru2 octahedra and edges with seven ONa3Ru3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O2- site, O2- is bonded to five Na1+ and one Ru5+ atom to form distorted ONa5Ru octahedra that share corners with six ONa4Ru2 octahedra and edges with five ONa3Ru3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(RuO2)2 by Materials Project

NaRu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ru–O bond distances ranging from 2.00–2.07 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ru–O bond distances ranging from 2.01–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ru+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ru3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ru+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ru3 trigonal bipyramids.

36 MATERIALS SCIENCE↗