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DOE OSTI2020

Materials Data on RuCl2O by Materials Project

RuOCl2 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two RuOCl2 sheets oriented in the (0, 0, 1) direction. Ru4+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing RuCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ru–O bond lengths are 1.85 Å. All Ru–Cl bond lengths are 2.41 Å. O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ru4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaRuO3 by Materials Project

BaRuO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. 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, and faces with seven RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–2.94 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, and faces with eight RuO6 octahedra. There are six shorter (2.90 Å) and six longer (2.93 Å) Ba–O bond lengths. 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 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 1°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ru–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Si5Ru3 by Materials Project

Sm2Ru3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 2.82–3.40 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Ru–Si bond distances ranging from 2.34–2.67 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are two shorter (2.32 Å) and four longer (2.62 Å) Ru–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to three equivalent Sm3+, three Ru2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.65 Å. In the second Si+2.40- site, Si+2.40- is bonded to four equivalent Sm3+, four Ru2+, and four Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing SiSm4Si4Ru4 cuboctahedra. Both Si–Si bond lengths are 2.84 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sm3+ and four equivalent Ru2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RuNCl5O by Materials Project

K2RuNOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.83 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+ and five Cl1- atoms. The Ru–N bond length is 1.74 Å. There are a spread of Ru–Cl bond distances ranging from 2.38–2.41 Å. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N3+ and one Cl1- atom. The O–Cl bond length is 3.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Ru2+, and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ru2+ atom.

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 H6RuN3Cl3O by Materials Project

RuN3H6OCl3 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four RuN3H6OCl3 clusters. Ru2+ is bonded in an octahedral geometry to three N1- and three Cl1- atoms. There are a spread of Ru–N bond distances ranging from 1.74–2.14 Å. There are a spread of Ru–Cl bond distances ranging from 2.37–2.42 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a single-bond geometry to one N1- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3RuO7 by Materials Project

Sm3RuO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Sm–O bond distances ranging from 2.26–2.51 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Sm–O bond distances ranging from 2.27–2.51 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.60 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.95 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.56 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.94 Å. 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 two equivalent RuO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ru–O bond distances ranging from 1.93–2.01 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ru–O bond distances ranging from 1.97–2.01 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two equivalent OSm3Ru trigonal pyramids. In the second O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with seven OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Ru trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Ru trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Ru trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Ru5+ atom. In the seventh O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two equivalent OSm3Ru trigonal pyramids. In the eighth O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two OSm3Ru trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Ru5+ atoms. In the tenth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Ru trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Ru trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Ru trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Ru trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with seven OSm3Ru trigonal pyramids, and edges with two OSm4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Ru trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Ru trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Ru trigonal pyramid.

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 Ba5Ru2Cl2O9 by Materials Project

Ba5Ru2Cl2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.23 Å. There are two shorter (3.26 Å) and one longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.67–3.04 Å. The Ba–Cl bond length is 3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are three shorter (2.72 Å) and one longer (2.89 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.17–3.30 Å. In the fourth 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 2.86–3.02 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.82–3.04 Å. The Ba–Cl bond length is 3.21 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.14 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru5+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ru5+ atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent ClBa5 trigonal bipyramids, an edgeedge with one ClBa5 trigonal bipyramid, and faces with two equivalent OBa4Ru2 octahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with four equivalent OBa4Ru2 octahedra, corners with two equivalent ClBa5 trigonal bipyramids, edges with two equivalent OBa4Ru2 octahedra, and edges with two equivalent ClBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–44°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaRu2O9 by Materials Project

Sr3CaRu2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are four shorter (2.27 Å) and two longer (2.28 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are two shorter (2.25 Å) and four longer (2.28 Å) Ca–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 three equivalent CaO6 octahedra and corners with three equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent CaO6 octahedra and corners with three equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ru–O bond distances ranging from 1.90–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ca2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Ru5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RuI5NO by Materials Project

K2RuNOI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of K–I bond distances ranging from 3.73–4.29 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+ and five I1- atoms. The Ru–N bond length is 1.74 Å. All Ru–I bond lengths are 2.76 Å. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N3+ and four I1- atoms. There are a spread of O–I bond distances ranging from 3.53–3.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ru2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+, one Ru2+, and one O2- atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Ru2+, and one O2- atom. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Ru2+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3RuO9 by Materials Project

RuP3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 2.05–2.09 Å. In the second Ru3+ site, Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.05 Å) and two longer (2.09 Å) Ru–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two RuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RuN3Cl3O5 by Materials Project

K2RuN3O5Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.87 Å) and one longer (3.00 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.29–3.41 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.86–2.98 Å. There are one shorter (3.23 Å) and one longer (3.25 Å) K–Cl bond lengths. Ru4+ is bonded in a rectangular see-saw-like geometry to one N+2.33+ and three Cl1- atoms. The Ru–N bond length is 1.75 Å. There are one shorter (2.34 Å) and two longer (2.44 Å) Ru–Cl bond lengths. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a linear geometry to one Ru4+ and one O2- atom. The N–O bond length is 1.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Ru4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Ru4+ atom. In the third Cl1- site, Cl1- is bonded to three K1+ and one Ru4+ atom to form distorted edge-sharing ClK3Ru tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ru2Cl10O by Materials Project

K4Ru2OCl10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.25 Å. In the second K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with four equivalent RuCl5O octahedra. There are eight shorter (3.51 Å) and four longer (3.66 Å) K–Cl bond lengths. Ru4+ is bonded to one O2- and five Cl1- atoms to form RuCl5O octahedra that share a cornercorner with one RuCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Ru–O bond length is 1.81 Å. There are one shorter (2.34 Å) and four longer (2.40 Å) Ru–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ru4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ru4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RuNCl5O by Materials Project

K2RuNOCl5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.82 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.83 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+ and five Cl1- atoms. The Ru–N bond length is 1.74 Å. There are a spread of Ru–Cl bond distances ranging from 2.38–2.41 Å. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N3+ and one Cl1- atom. The O–Cl bond length is 3.24 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ru2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+, one Ru2+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaRuO3 by Materials Project

BaRuO3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent RuO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (2.92 Å) and six longer (2.97 Å) Ba–O bond lengths. 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 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 0°. There are three shorter (2.00 Å) and three longer (2.03 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuOF4 by Materials Project

RuOF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four RuOF4 clusters. Ru6+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Ru–O bond length is 1.64 Å. There are a spread of Ru–F bond distances ranging from 1.87–1.93 Å. O2- is bonded in a single-bond geometry to one Ru6+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H24RuC8(S2Cl)2 by Materials Project

RuC8H24(S2Cl)2 is Ammonia-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four RuC8H24(S2Cl)2 clusters. Ru2+ is bonded in an octahedral geometry to four S2- and two equivalent Cl1- atoms. All Ru–S bond lengths are 2.38 Å. Both Ru–Cl bond lengths are 2.45 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the fourth C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ru2+ and two C2- atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ru2+ and two C2- atoms. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗