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DOE OSTI2020

Materials Data on NaRuO2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2RuO6 by Materials Project

Sr2RuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.66 Å. Ru is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.79 Å) and two longer (2.04 Å) Ru–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr, one Ru, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a T-shaped geometry to two equivalent Sr and one Ru atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuOF4 by Materials Project

RuOF4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two RuOF4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to one O2- and five F1- atoms to form corner-sharing RuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. The Ru–O bond length is 1.66 Å. There are a spread of Ru–F bond distances ranging from 1.87–2.10 Å. In the second Ru6+ site, Ru6+ is bonded to one O2- and five F1- atoms to form corner-sharing RuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. The Ru–O bond length is 1.66 Å. There are a spread of Ru–F bond distances ranging from 1.87–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ru6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ru6+ atom. There are eight 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 distorted bent 150 degrees geometry to two Ru6+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ru6+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ru6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co7(RuO6)2 by Materials Project

Co7(RuO6)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.97–2.08 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.00–2.07 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.98–2.06 Å. In the fourth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one RuO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. There are fourteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three RuO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.00 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three RuO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Co–O bond distances ranging from 1.95–2.04 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three RuO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two RuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the seventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There is two shorter (1.95 Å) and two longer (1.98 Å) Co–O bond length. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two RuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the ninth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with three RuO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the tenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. In the eleventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two RuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.11 Å. In the twelfth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the thirteenth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two RuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.13 Å. In the fourteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four RuO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–O bond distances ranging from 1.96–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co2+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ru5+ and two Co2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the fourth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share a cornercorner with one OCo4 tetrahedra, corners with four OCo4 trigonal pyramids, and an edgeedge with one OCo3Ru trigonal pyramid. In the fifth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share a cornercorner with one OCo4 tetrahedra, corners with three OCo4 trigonal pyramids, and an edgeedge with one OCo3Ru trigonal pyramid. In the sixth O2- site, O2- is bonded to four Co2+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the ninth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share corners with three OCo3Ru trigonal pyramids, an edgeedge with one OCo4 tetrahedra, and an edgeedge with one OCo3Ru trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co2+ atoms. In the twelfth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share a cornercorner with one OCo4 tetrahedra, a cornercorner with one OCo3Ru trigonal pyramid, an edgeedge with one OCo4 tetrahedra, and an edgeedge with one OCo3Ru trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Ru5+ and three Co2+ atoms to form distorted corner-sharing OCo3Ru trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ru5+ and two Co2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ru5+ and two Co2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the twenty-first O2- site, O2- is bonded to four Co2+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ru5+ and two Co2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ru5+ and three Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru4C12N2O13 by Materials Project

Ru4N2O(CO)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of forty-eight formaldehyde molecules and four Ru4N2O clusters. In each Ru4N2O cluster, there are four inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.93 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two N3- atoms. There are one shorter (2.06 Å) and one longer (2.20 Å) Ru–N bond lengths. In the third Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two N3- atoms. There are one shorter (2.06 Å) and one longer (2.21 Å) Ru–N bond lengths. In the fourth Ru2+ site, Ru2+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.93 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ru2+ and one O2- atom. The N–O bond length is 1.21 Å. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ru2+ atoms. O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6RuCI3N by Materials Project

RuI3CH3NH3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four methylammonium molecules and one RuI3 sheet oriented in the (0, 0, 1) direction. In the RuI3 sheet, there are four inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to five I1- atoms to form distorted corner-sharing RuI5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Ru–I bond distances ranging from 2.73–2.79 Å. In the second Ru4+ site, Ru4+ is bonded to five I1- atoms to form distorted corner-sharing RuI5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Ru–I bond distances ranging from 2.70–2.82 Å. In the third Ru4+ site, Ru4+ is bonded to six I1- atoms to form corner-sharing RuI6 octahedra. There are a spread of Ru–I bond distances ranging from 2.74–2.85 Å. In the fourth Ru4+ site, Ru4+ is bonded to six I1- atoms to form corner-sharing RuI6 octahedra. There are a spread of Ru–I bond distances ranging from 2.72–2.86 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two Ru4+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Ru4+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ru4+ atom. In the fourth I1- site, I1- is bonded in a linear geometry to two Ru4+ atoms. In the fifth I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Ru4+ atoms. In the seventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms. In the eighth I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms. In the ninth I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms. In the tenth I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms. In the eleventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms. In the twelfth I1- site, I1- is bonded in a bent 150 degrees geometry to two Ru4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Ru by Materials Project

RuCu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ru is bonded to twelve Cu atoms to form RuCu12 cuboctahedra that share corners with six equivalent RuCu12 cuboctahedra, corners with twelve CuCu8Ru4 cuboctahedra, edges with eighteen CuCu8Ru4 cuboctahedra, faces with eight equivalent RuCu12 cuboctahedra, and faces with twelve CuCu8Ru4 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.63 Å) Ru–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ru and eight Cu atoms to form distorted CuCu8Ru4 cuboctahedra that share corners with four equivalent RuCu12 cuboctahedra, corners with fourteen CuCu8Ru4 cuboctahedra, edges with six equivalent RuCu12 cuboctahedra, edges with twelve CuCu8Ru4 cuboctahedra, faces with four equivalent RuCu12 cuboctahedra, and faces with sixteen CuCu8Ru4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–2.67 Å. In the second Cu site, Cu is bonded to four equivalent Ru and eight Cu atoms to form distorted CuCu8Ru4 cuboctahedra that share corners with four equivalent RuCu12 cuboctahedra, corners with fourteen CuCu8Ru4 cuboctahedra, edges with six equivalent RuCu12 cuboctahedra, edges with twelve CuCu8Ru4 cuboctahedra, faces with four equivalent RuCu12 cuboctahedra, and faces with sixteen CuCu8Ru4 cuboctahedra. Both Cu–Cu bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Zn10Ru)2 by Materials Project

U(RuZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.08 Å) and twelve longer (3.13 Å) U–Zn bond lengths. Ru is bonded to twelve Zn atoms to form RuZn12 cuboctahedra that share corners with six equivalent RuZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Ru cuboctahedra, and faces with six equivalent ZnUZn10Ru cuboctahedra. There are six shorter (2.52 Å) and six longer (2.77 Å) Ru–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.03 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and six equivalent Zn atoms. There are two shorter (2.68 Å) and four longer (2.81 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Ru, and ten Zn atoms to form distorted ZnUZn10Ru cuboctahedra that share corners with fifteen equivalent ZnUZn10Ru cuboctahedra, edges with two equivalent ZnUZn10Ru cuboctahedra, edges with three equivalent RuZn12 cuboctahedra, a faceface with one RuZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Ru cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru2C10S5Cl4O5 by Materials Project

Ru2C10S5O5Cl4 is black P structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ru2C10S5O5Cl4 clusters. there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to three S2- and three Cl1- atoms to form face-sharing RuS3Cl3 octahedra. There are one shorter (2.25 Å) and two longer (2.27 Å) Ru–S bond lengths. There are a spread of Ru–Cl bond distances ranging from 2.40–2.43 Å. In the second Ru4+ site, Ru4+ is bonded to two S2- and four Cl1- atoms to form face-sharing RuS2Cl4 octahedra. There are one shorter (2.18 Å) and one longer (2.19 Å) Ru–S bond lengths. There are a spread of Ru–Cl bond distances ranging from 2.34–2.48 Å. There are ten inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one C+1.60+ and one S2- atom. The C–C bond length is 1.28 Å. The C–S bond length is 1.60 Å. In the second C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one C+1.60+ atom. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one C+1.60+ and one S2- atom. The C–C bond length is 1.29 Å. The C–S bond length is 1.59 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth C+1.60+ site, C+1.60+ is bonded in a bent 150 degrees geometry to one C+1.60+ and one S2- atom. The C–C bond length is 1.29 Å. The C–S bond length is 1.60 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh C+1.60+ site, C+1.60+ is bonded in a distorted bent 150 degrees geometry to one C+1.60+ and one S2- atom. The C–C bond length is 1.28 Å. The C–S bond length is 1.61 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one C+1.60+ atom. The C–C bond length is 1.28 Å. In the tenth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one C+1.60+ and one S2- atom. The C–S bond length is 1.60 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ru4+, one C+1.60+, and one O2- atom. The S–O bond length is 1.46 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru4+, one C+1.60+, and one O2- atom. The S–O bond length is 1.46 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ru4+, one C+1.60+, and one O2- atom. The S–O bond length is 1.46 Å. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ru4+, one C+1.60+, and one O2- atom. The S–O bond length is 1.46 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ru4+, one C+1.60+, and one O2- atom. The S–O bond length is 1.46 Å. There are five 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. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru4+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ru4+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ru4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ru6ClO18 by Materials Project

Sr4Ru6ClO18 crystallizes in the cubic I23 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.55–3.03 Å. The Sr–Cl bond length is 3.03 Å. Ru+4.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ru–O bond distances ranging from 1.93–2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two equivalent Ru+4.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ru+4.83+ atoms. Cl1- is bonded in a tetrahedral geometry to four equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaRu2Xe5F22 by Materials Project

BaRu2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaRu2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaRu2(XeF5)4 framework, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent RuF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ba–F bond distances ranging from 2.77–3.03 Å. Ru is bonded to six F atoms to form RuF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.89 Å) and two longer (1.90 Å) Ru–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the third F site, F is bonded in a distorted single-bond geometry to one Ba and one Ru atom. In the fourth F site, F is bonded in a single-bond geometry to one Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru2SeS3 by Materials Project

Ru2SeS3 is Pyrite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to one Se2- and five S2- atoms to form RuSeS5 octahedra that share corners with twelve RuSeS5 octahedra, a cornercorner with one SeRu3S tetrahedra, and corners with five SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. The Ru–Se bond length is 2.45 Å. There are a spread of Ru–S bond distances ranging from 2.36–2.41 Å. In the second Ru4+ site, Ru4+ is bonded to two equivalent Se2- and four S2- atoms to form RuSe2S4 octahedra that share corners with twelve RuSeS5 octahedra, corners with two equivalent SeRu3S tetrahedra, and corners with four SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are one shorter (2.44 Å) and one longer (2.45 Å) Ru–Se bond lengths. There are a spread of Ru–S bond distances ranging from 2.35–2.40 Å. Se2- is bonded to three Ru4+ and one S2- atom to form distorted SeRu3S tetrahedra that share corners with three RuSeS5 octahedra, corners with two equivalent SeRu3S tetrahedra, and corners with thirteen SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 78–79°. The Se–S bond length is 2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ru4+ and one Se2- atom to form distorted SRu3Se tetrahedra that share corners with three RuSeS5 octahedra, corners with five equivalent SeRu3S tetrahedra, and corners with ten SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–79°. In the second S2- site, S2- is bonded to three Ru4+ and one S2- atom to form distorted SRu3S tetrahedra that share corners with three RuSeS5 octahedra, corners with four equivalent SeRu3S tetrahedra, and corners with eleven SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–78°. The S–S bond length is 2.27 Å. In the third S2- site, S2- is bonded to three Ru4+ and one S2- atom to form distorted SRu3S tetrahedra that share corners with three RuSeS5 octahedra, corners with four equivalent SeRu3S tetrahedra, and corners with eleven SRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 77–78°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Bi6Ru8O27 by Materials Project

Ru8Zn2Bi6O27 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four 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, edges with two BiO8 hexagonal bipyramids, and edges with three equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ru–O bond distances ranging from 1.91–2.04 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with four BiO8 hexagonal bipyramids, and an edgeedge with one BiO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ru–O bond distances ranging from 1.96–2.04 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with four BiO8 hexagonal bipyramids, and an edgeedge with one BiO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ru–O bond distances ranging from 1.96–2.02 Å. In the fourth Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two BiO8 hexagonal bipyramids, and an edgeedge with one BiO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Ru–O bond distances ranging from 1.92–2.10 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.74 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with four BiO8 hexagonal bipyramids, an edgeedge with one BiO7 hexagonal pyramid, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.70 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share a cornercorner with one BiO7 hexagonal pyramid, edges with two BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.65 Å. In the third Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with four BiO8 hexagonal bipyramids, an edgeedge with one BiO7 hexagonal pyramid, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.64 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ru4+ and two Bi3+ atoms to form distorted OBi2Ru2 tetrahedra that share corners with three OZn2Ru2 tetrahedra and edges with three OBi2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+, one Zn2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ru4+ and two equivalent Zn2+ atoms to form OZn2Ru2 tetrahedra that share corners with four OBi2Ru2 tetrahedra and edges with two equivalent OZnBiRu2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ru4+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ru4+, one Zn2+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ru4+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ru4+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to two Ru4+ and two Bi3+ atoms to form distorted OBi2Ru2 tetrahedra that share corners with three OZnBiRu2 tetrahedra and edges with two OBi2Ru2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to two Ru4+, one Zn2+, and one Bi3+ atom to form a mixture of distorted corner and edge-sharing OZnBiRu2 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Zn2+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OZnBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(RuO2)4 by Materials Project

RbRu4O8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.02 Å. Ru+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.95–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three equivalent Ru+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ru+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Ru2 by Materials Project

Al3Ru2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.50–2.65 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six equivalent Ru atoms. In the second Al site, Al is bonded in a 5-coordinate geometry to five equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3HoRu2O9 by Materials Project

Ba3HoRu2O9 is (Cubic) Perovskite-derived 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, faces with three equivalent HoO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.92–3.10 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 HoO6 octahedra, and faces with six equivalent RuO6 octahedra. All Ba–O bond lengths are 2.98 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ho–O bond lengths are 2.22 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent HoO6 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 (1.97 Å) and three longer (2.04 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ho3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCr2(RuO3)4 by Materials Project

BaCr2(RuO3)4 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (3.20 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (3.14 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (3.18 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (3.15 Å) Ba–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent RuO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent RuO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–O bond distances ranging from 1.96–2.05 Å. There are four 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 CrO6 octahedra, corners with two equivalent RuO6 octahedra, edges with two CrO6 octahedra, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ru–O bond distances ranging from 1.93–2.09 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ru–O bond distances ranging from 1.96–2.08 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent RuO6 octahedra, edges with two CrO6 octahedra, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ru–O bond distances ranging from 1.92–2.10 Å. In the fourth Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ru–O bond distances ranging from 1.96–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Ru4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ru4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Cr3+, and one Ru4+ atom. In the fourth O2- site, O2- is bonded to one Ba2+ and three Ru4+ atoms to form distorted OBaRu3 trigonal pyramids that share corners with three equivalent OBaRu3 trigonal pyramids and edges with two OBaCrRu2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Cr3+, and two Ru4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Ru4+ atoms. In the eighth O2- site, O2- is bonded to one Ba2+, one Cr3+, and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OBaCrRu2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Ru4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two Cr3+, and one Ru4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Ru4+ atoms. In the twelfth O2- site, O2- is bonded to one Ba2+ and three Ru4+ atoms to form a mixture of distorted edge and corner-sharing OBaRu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(RuO2)4 by Materials Project

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

36 MATERIALS SCIENCE↗