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Materials Data on Ba2InRuO6 by Materials Project

Ba2RuInO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three 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 InO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent InO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.85–3.13 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 BaO12 cuboctahedra, faces with four RuO6 octahedra, and faces with four InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.03 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 RuO6 octahedra, and faces with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.98–3.09 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 three equivalent BaO12 cuboctahedra, corners with three equivalent InO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one InO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.97 Å) and three longer (2.03 Å) Ru–O bond lengths. In the second Ru5+ site, Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Ru–O bond lengths are 1.98 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 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 4°. There are three shorter (2.13 Å) and three longer (2.21 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All In–O bond lengths are 2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one In3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one In3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Eu2Ru2O7 by Materials Project

Eu2Ru2O7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with six EuO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.27–2.60 Å. In the second Eu3+ site, Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with six equivalent EuO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.29 Å) and six longer (2.59 Å) Eu–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 six RuO6 octahedra and edges with six EuO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Ru–O bond lengths are 2.03 Å. 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 edges with six equivalent EuO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Ru–O bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two Ru4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two equivalent Ru4+ atoms. In the third O2- site, O2- is bonded to four Eu3+ atoms to form corner-sharing OEu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK5Ru2O9 by Materials Project

CsK5Ru2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.41 Å. There are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.92 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent RuO4 tetrahedra and corners with four equivalent RuO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.66–2.98 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 KO6 octahedra. The corner-sharing octahedra tilt angles range from 8–43°. There are a spread of Ru–O bond distances ranging from 1.83–1.96 Å. In the second Ru6+ site, Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 21–68°. There is one shorter (1.79 Å) and three longer (1.82 Å) Ru–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three K1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two K1+, and one Ru6+ atom. In the fifth O2- site, O2- is bonded to five K1+ and one Ru6+ atom to form distorted OK5Ru octahedra that share corners with two equivalent OCsK4Ru octahedra, edges with two equivalent OK5Ru octahedra, and a faceface with one OCsK4Ru octahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth O2- site, O2- is bonded to one Cs1+, four K1+, and one Ru6+ atom to form a mixture of distorted corner and face-sharing OCsK4Ru octahedra. The corner-sharing octahedral tilt angles are 46°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Si5Ru3 by Materials Project

Lu2Ru3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.81–3.13 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing RuSi6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ru–Si bond distances ranging from 2.43–2.49 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.40 Å) and two longer (2.65 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 11-coordinate geometry to four equivalent Lu3+, three Ru2+, and four Si+2.40- atoms. There are two shorter (2.56 Å) and two longer (2.79 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Lu3+, four equivalent Ru2+, and one Si+2.40- atom. The Si–Si bond length is 2.73 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Lu3+, four Ru2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Zr(RuO4)3 by Materials Project

Ba4Zr(RuO4)3 is (Cubic) Perovskite-derived 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 BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ZrO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.88–3.06 Å. In the second 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 ZrO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.95–3.09 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–O bond lengths are 2.11 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 three equivalent BaO12 cuboctahedra, corners with three equivalent ZrO6 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 (2.01 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 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 distorted linear geometry to four Ba2+, one Zr4+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2RuSe4 by Materials Project

Mo2RuSe4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. In the second Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.69 Å. In the third Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MoSe5 square pyramids, and edges with three RuSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.65 Å. In the fourth Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MoSe5 square pyramids, and edges with three RuSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.66 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, and edges with five MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.49–2.67 Å. In the second Ru2+ site, Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, and edges with five MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.50–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mo3+ and one Ru2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo3+ and one Ru2+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo3+ and one Ru2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6La4Mg2Ru3O20 by Materials Project

Sr6Mg2La4Ru3O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four O2- atoms to form distorted SrO4 tetrahedra that share corners with two equivalent RuO6 octahedra and corners with three equivalent SrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Sr–O bond distances ranging from 2.33–2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.88 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.79 Å. Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.92–2.42 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.60 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.50 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 two equivalent RuO6 octahedra and corners with two equivalent SrO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ru–O bond distances ranging from 1.96–2.08 Å. In the second Ru4+ site, Ru4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Ru–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one La3+, and one Ru4+ atom to form OSr2LaRu tetrahedra that share corners with six OSr2LaRu tetrahedra, corners with two equivalent OSrLa2Mg trigonal pyramids, and edges with three OSrLa2Ru tetrahedra. In the second O2- site, O2- is bonded to one Sr2+, two equivalent La3+, and one Ru4+ atom to form distorted OSrLa2Ru tetrahedra that share corners with six OSr2LaRu tetrahedra, corners with two equivalent OSrLa2Mg trigonal pyramids, edges with three OSr3Ru tetrahedra, and an edgeedge with one OSrLa2Mg trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form OLa4Mg2 octahedra that share corners with two equivalent OSrLa2Mg trigonal pyramids and edges with two equivalent OLa4Mg2 octahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one Ru4+ atom to form distorted OSr3Ru tetrahedra that share corners with six OSr2LaRu tetrahedra and an edgeedge with one OSrLa2Ru tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ru4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, one La3+, and one Ru4+ atom to form OSr2LaRu tetrahedra that share corners with six OSrLa2Ru tetrahedra, an edgeedge with one OSr2LaRu tetrahedra, and edges with two equivalent OSrLa2Mg trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, and two equivalent La3+ atoms. In the eighth O2- site, O2- is bonded to one Sr2+, one Mg2+, and two equivalent La3+ atoms to form distorted OSrLa2Mg trigonal pyramids that share a cornercorner with one OLa4Mg2 octahedra, corners with four OSr2LaRu tetrahedra, corners with two equivalent OSrLa2Mg trigonal pyramids, and edges with three OSrLa2Ru tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. In the tenth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Sr2+ and two equivalent Ru4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Mg2+, and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Ru2Cl10O by Materials Project

Cs4Ru2OCl10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.68 Å. Ru4+ is bonded to one O2- and five Cl1- atoms to form distorted corner-sharing RuCl5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Ru–O bond length is 1.81 Å. There are a spread of Ru–Cl bond distances ranging from 2.37–2.40 Å. O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Ru4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Ru4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ru3O10 by Materials Project

Sr4Ru3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.13 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ru–O bond distances ranging from 1.99–2.07 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ru–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ru4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ru4+ atoms. In the fourth O2- site, O2- is bonded to five equivalent Sr2+ and one Ru4+ atom to form distorted OSr5Ru octahedra that share corners with five OSr4Ru2 octahedra and edges with eight equivalent OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3RuO7 by Materials Project

Gd3RuO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Gd–O bond distances ranging from 2.23–2.49 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.93 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Gd–O bond distances ranging from 2.23–2.49 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.58 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.55 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.54 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 GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. 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 GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ru–O bond distances ranging from 1.96–2.00 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with five OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two equivalent OGd3Ru trigonal pyramids. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six OGd3Ru trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Ru trigonal pyramids. In the third O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six OGd3Ru trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Ru trigonal pyramids. In the fourth O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with five OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Ru trigonal pyramids. In the fifth O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with five OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OGd3Ru trigonal pyramid. In the sixth O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with five OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two equivalent OGd3Ru trigonal pyramids. In the seventh O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with seven OGd3Ru trigonal pyramids, and edges with two OGd4 tetrahedra. In the eighth O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with seven OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OGd3Ru trigonal pyramid. In the ninth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six OGd3Ru trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Ru trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ and one Ru5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ru5+ atoms. In the twelfth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six OGd3Ru trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Ru trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ru5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ru5+ atoms.

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 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 2.87–3.17 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing RuSi6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are five shorter (2.47 Å) and one longer (2.51 Å) Ru–Si bond lengths. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.42 Å) and two longer (2.65 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 9-coordinate geometry to three equivalent Sm3+, four Ru2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sm3+, three Ru2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.86 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Ru2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH6Ru3C6O19F4 by Materials Project

Ru3H6(C3O8)2BO3F4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two Ru3H6(C3O8)2 clusters and two BO3F4 ribbons oriented in the (1, 0, 0) direction. In each Ru3H6(C3O8)2 cluster, there are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ru–O bond distances ranging from 1.71–2.15 Å. In the second Ru3+ site, Ru3+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Ru–O bond distances ranging from 1.71–2.06 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.26 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ru3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ru3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ru3+ atom. In each BO3F4 ribbon, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two F1- atoms. There are one shorter (2.65 Å) and one longer (2.81 Å) O–F bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one F1- atom. The O–F bond length is 2.73 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ and one O2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH6RuN(ClO)4 by Materials Project

(NaRuNH2O4Cl3)2(H2)3(HCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, six hydrogen molecules, and four NaRuNH2O4Cl3 clusters. In each NaRuNH2O4Cl3 cluster, Na1+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.26 Å) and one longer (3.07 Å) Na–O bond lengths. There are one shorter (2.68 Å) and one longer (2.82 Å) Na–Cl bond lengths. Ru2+ is bonded in a distorted T-shaped geometry to one H1+ and two Cl1- atoms. The Ru–H bond length is 1.56 Å. There are one shorter (2.26 Å) and one longer (2.37 Å) Ru–Cl bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ru2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+ and one H1+ 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 Sr2La2Mg(RuO4)3 by Materials Project

Sr2MgLa2(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.06 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are four shorter (2.04 Å) and two longer (2.14 Å) Mg–O bond lengths. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.81 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Ru–O bond distances ranging from 1.98–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Ru4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, and two equivalent Ru4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2H5RuN5O12 by Materials Project

Na2RuN5H5O12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Na2RuN5H5O12 sheet oriented in the (0, 0, 1) direction. there are 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 2.46–2.62 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. Ru4+ is bonded in a linear geometry to one N+2.60+ and one O2- atom. The Ru–N bond length is 1.77 Å. The Ru–O bond length is 1.99 Å. There are three inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ is bonded in a linear geometry to one Ru4+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.60+ site, N+2.60+ 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. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one N+2.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one N+2.60+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Ru4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+2.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H14RuS2(N2O3)2 by Materials Project

RuH14S2(N2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two RuH14S2(N2O3)2 ribbons oriented in the (0, 1, 0) direction. Ru6+ is bonded in an octahedral geometry to four N1- and two equivalent S2- atoms. There are two shorter (2.14 Å) and two longer (2.18 Å) Ru–N bond lengths. Both Ru–S bond lengths are 2.28 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H24RuC7S3NCl3O4 by Materials Project

(CH3)6RuS3(OCl)3CNH6O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules, four methylhydroxyammonium molecules, and four RuS3(OCl)3 clusters. In each RuS3(OCl)3 cluster, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) Ru–S bond lengths. All Ru–Cl bond lengths are 2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.49 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.51 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- 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 CoHRu(CO)6 by Materials Project

RuCoH(CO)2(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules and four RuCoH(CO)2 clusters. In each RuCoH(CO)2 cluster, there are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a single-bond geometry to one H1+ atom. The Ru–H bond length is 1.79 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted bent 120 degrees geometry to two H1+ atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Ru–H bond length. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted T-shaped geometry to two C+1.33+ and one H1+ atom. There is one shorter (1.75 Å) and one longer (1.77 Å) Co–C bond length. The Co–H bond length is 1.71 Å. In the second Co1+ site, Co1+ is bonded in a 3-coordinate geometry to two C+1.33+ and one H1+ atom. There is one shorter (1.75 Å) and one longer (1.78 Å) Co–C bond length. The Co–H bond length is 1.75 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru2+ atoms. In the second H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Ru2+ and two Co1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

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