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DOE OSTI2020

Materials Data on Ba3NaRu2O9 by Materials Project

Ba3Ru2NaO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc 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 and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Na–O bond lengths are 2.26 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.98–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent RuO6 octahedra. All Ba–O bond lengths are 2.98 Å. Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is three shorter (1.87 Å) and three longer (2.08 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+5.50+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Na(RuO4)3 by Materials Project

Ba4NaRu3O12 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. All Na–O bond lengths are 2.27 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with five RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one NaO6 octahedra, and faces with seven RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.95–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NaO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.93–2.95 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ru–O bond length. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is three shorter (1.89 Å) and three longer (2.08 Å) Ru–O bond length. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent RuO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is three shorter (1.89 Å) and three longer (2.08 Å) Ru–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Na2Ru3O14 by Materials Project

Ba5Ru3Na2O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent RuO5 trigonal bipyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Na–O bond distances ranging from 2.28–2.38 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent RuO6 octahedra, corners with two equivalent RuO5 trigonal bipyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Na–O bond distances ranging from 2.17–2.31 Å. There are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.37 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.20 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, a faceface with one NaO6 octahedra, faces with six RuO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Ba–O bond distances ranging from 2.86–3.06 Å. There are three inequivalent Ru+5.33+ sites. In the first Ru+5.33+ site, Ru+5.33+ is bonded to five O2- atoms to form distorted RuO5 trigonal bipyramids that share corners with three equivalent NaO6 octahedra and corners with two equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–27°. There is one shorter (1.83 Å) and four longer (1.92 Å) Ru–O bond length. In the second Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NaO5 square pyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.87–2.09 Å. In the third Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ru–O bond distances ranging from 1.90–2.10 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three Ba2+, and one Ru+5.33+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and two Ru+5.33+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NaRuO6 by Materials Project

NaBa3RuO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.45 Å. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.92 Å. Ru5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ru–O bond lengths are 2.02 Å. O2- is bonded to one Na1+, four equivalent Ba2+, and one Ru5+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4NaRu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NaRu2O9 by Materials Project

Ba3Ru2NaO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmcm 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 RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.27 Å) and two longer (2.28 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.25 Å) and two longer (2.32 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 RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are four shorter (2.23 Å) and two longer (2.34 Å) Na–O bond lengths. There are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.07 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ba–O bond distances ranging from 2.89–3.13 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ba–O bond distances ranging from 2.91–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ba–O bond distances ranging from 2.86–3.23 Å. There are three inequivalent Ru+5.50+ sites. In the first Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is three shorter (1.89 Å) and three longer (2.07 Å) Ru–O bond length. In the second Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ru–O bond distances ranging from 1.90–2.08 Å. In the third Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ru–O bond distances ranging from 1.85–2.07 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Na2Ru3O14 by Materials Project

Ba5Ru3Na2O14 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent RuO5 trigonal bipyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Na–O bond distances ranging from 2.25–2.81 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent RuO6 octahedra, corners with two equivalent RuO5 trigonal bipyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Na–O bond distances ranging from 2.19–2.50 Å. There are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.34 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, a faceface with one NaO6 octahedra, faces with six RuO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Ba–O bond distances ranging from 2.95–3.10 Å. There are three inequivalent Ru+5.33+ sites. In the first Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ru–O bond distances ranging from 1.89–2.10 Å. In the second Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NaO5 square pyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.11 Å. In the third Ru+5.33+ site, Ru+5.33+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with three equivalent NaO6 octahedra and corners with two equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Ru–O bond distances ranging from 1.82–1.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, three Ba2+, and one Ru+5.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three Ba2+, and one Ru+5.33+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Ba2+, and one Ru+5.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Ba2+, and one Ru+5.33+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the seventh O2- site, O2- is bonded to four Ba2+ and two Ru+5.33+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–61°. In the eighth O2- site, O2- is bonded to four Ba2+ and two Ru+5.33+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–61°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Ru+5.33+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–61°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ba2+, and one Ru+5.33+ atom.

36 MATERIALS SCIENCE↗