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DOE OSTI2020

Materials Data on Yb5P12Ru19 by Materials Project

Yb5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Yb–Ru bond distances ranging from 3.04–3.34 Å. There are four shorter (3.04 Å) and two longer (3.09 Å) Yb–P bond lengths. In the second Yb site, Yb is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.11 Å) and six longer (3.13 Å) Yb–Ru bond lengths. All Yb–P bond lengths are 2.98 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent P atoms. All Ru–P bond lengths are 2.30 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.82 Å) and four longer (2.88 Å) Ru–Ru bond lengths. There are one shorter (2.26 Å) and four longer (2.79 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.82 Å. There are two shorter (2.29 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Yb, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.80 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.39 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Yb, five Ru, and four P atoms. The Ru–Ru bond length is 2.72 Å. There are a spread of Ru–P bond distances ranging from 2.30–2.50 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Yb and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5P12Ru19 by Materials Project

Ce5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to ten Ru and six P atoms. There are a spread of Ce–Ru bond distances ranging from 3.08–3.37 Å. There are four shorter (3.08 Å) and two longer (3.10 Å) Ce–P bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.15 Å) and three longer (3.18 Å) Ce–Ru bond lengths. All Ce–P bond lengths are 3.01 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent P atoms. All Ru–P bond lengths are 2.35 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.86 Å) and four longer (2.90 Å) Ru–Ru bond lengths. There are one shorter (2.29 Å) and four longer (2.81 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.83 Å. There are two shorter (2.31 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Ce, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.83 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.42 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Ce, five Ru, and four P atoms. The Ru–Ru bond length is 2.77 Å. There are a spread of Ru–P bond distances ranging from 2.32–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5P12Ru19 by Materials Project

Er5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to ten Ru and six P atoms. There are a spread of Er–Ru bond distances ranging from 3.04–3.34 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Er–P bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.13 Å) and three longer (3.14 Å) Er–Ru bond lengths. All Er–P bond lengths are 2.97 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent P atoms. All Ru–P bond lengths are 2.29 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.83 Å) and four longer (2.88 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.78 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Er, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.81 Å. There are two shorter (2.30 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Er, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.80 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.40 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Er, five Ru, and four P atoms. The Ru–Ru bond length is 2.74 Å. There are a spread of Ru–P bond distances ranging from 2.29–2.51 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Er and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5P12Ru19 by Materials Project

Y5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Y–Ru bond distances ranging from 3.05–3.35 Å. There are four shorter (3.05 Å) and two longer (3.09 Å) Y–P bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.15 Å) Y–Ru bond lengths. All Y–P bond lengths are 2.98 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent P atoms. All Ru–P bond lengths are 2.31 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.84 Å) and four longer (2.89 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.79 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.82 Å. There are two shorter (2.30 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Y, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.81 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.41 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Y, five Ru, and four P atoms. The Ru–Ru bond length is 2.74 Å. There are a spread of Ru–P bond distances ranging from 2.30–2.51 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Y and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Y and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Y and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Ru10O33 by Materials Project

Sr11Ru10O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.00 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.00 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.84 Å. There are five inequivalent Ru+4.40+ sites. In the first Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.90–2.07 Å. In the second Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.89–2.07 Å. In the third Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ru–O bond distances ranging from 1.94–2.03 Å. In the fourth Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ru–O bond distances ranging from 1.88–2.03 Å. In the fifth Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.97–2.01 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with two equivalent OSr4Ru2 octahedra, an edgeedge with one OSr4Ru2 octahedra, edges with four OSr4Ru square pyramids, and a faceface with one OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ru+4.40+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with three OSr4Ru2 octahedra, edges with two OSr4Ru2 octahedra, and edges with four OSr4Ru square pyramids. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru+4.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with two OSr4Ru2 octahedra, corners with two equivalent OSr4Ru square pyramids, an edgeedge with one OSr4Ru2 octahedra, an edgeedge with one OSr4Ru square pyramid, a faceface with one OSr4Ru2 octahedra, and a faceface with one OSr4Ru square pyramid. The corner-sharing octahedra tilt angles range from 60–62°. In the ninth O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with two equivalent OSr4Ru2 octahedra, edges with four OSr4Ru square pyramids, and faces with two OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with three OSr4Ru2 octahedra, corners with three OSr4Ru square pyramids, an edgeedge with one OSr4Ru square pyramid, a faceface with one OSr4Ru2 octahedra, and a faceface with one OSr4Ru square pyramid. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru+4.40+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the eighteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with four OSr4Ru2 octahedra, corners with four equivalent OSr4Ru square pyramids, edges with two equivalent OSr4Ru square pyramids, and faces with two equivalent OSr4Ru square pyramids. The corner-sharing octahedra tilt angles range from 8–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm8Ga21Ru11 by Materials Project

Sm8Ru11Ga21 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to three Ru and ten Ga atoms. There are two shorter (3.22 Å) and one longer (3.43 Å) Sm–Ru bond lengths. There are a spread of Sm–Ga bond distances ranging from 2.96–3.43 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to four Ru and nine Ga atoms. There are a spread of Sm–Ru bond distances ranging from 3.21–3.44 Å. There are a spread of Sm–Ga bond distances ranging from 2.99–3.39 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent Ru, and six Ga atoms. Both Ru–Ru bond lengths are 2.83 Å. There are four shorter (2.57 Å) and two longer (2.91 Å) Ru–Ga bond lengths. In the second Ru site, Ru is bonded in a 6-coordinate geometry to two equivalent Sm and six Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.60 Å. In the third Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent Ru, and six Ga atoms. There are four shorter (2.57 Å) and two longer (2.90 Å) Ru–Ga bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Sm and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.57–2.90 Å. In the fifth Ru site, Ru is bonded in a 6-coordinate geometry to two equivalent Sm and six Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.53–2.60 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Sm, two equivalent Ru, and six Ga atoms to form distorted corner-sharing GaSm4Ga6Ru2 cuboctahedra. There are four shorter (2.62 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four Sm, four Ru, and one Ga atom. The Ga–Ga bond length is 2.77 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four Sm, four Ru, and one Ga atom. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to four Sm, two equivalent Ru, and five Ga atoms. There are two shorter (2.81 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to four Sm, three Ru, and four Ga atoms. There are two shorter (2.75 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to four Sm, three Ru, and four Ga atoms. Both Ga–Ga bond lengths are 2.75 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to four Sm, three Ru, and four Ga atoms. Both Ga–Ga bond lengths are 2.72 Å. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Sm, three Ru, and three Ga atoms. In the ninth Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Sm, four Ru, and two Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3H12Ru2(C2O9)2 by Materials Project

Na3Ru2H12(C2O9)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one RuO5 square pyramid and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.81 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 2.37–2.78 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–O bond distances ranging from 2.39–2.79 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one RuO5 square pyramid, and an edgeedge with one RuO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Na–O bond distances ranging from 2.36–2.75 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one RuO5 square pyramid, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.35–2.87 Å. There are four inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded to five O2- atoms to form RuO5 square pyramids that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ru–O bond distances ranging from 2.03–2.36 Å. In the second Ru+2.50+ site, Ru+2.50+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Ru–O bond distances ranging from 2.04–2.27 Å. In the third Ru+2.50+ site, Ru+2.50+ is bonded to five O2- atoms to form RuO5 square pyramids that share an edgeedge with one NaO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.03–2.26 Å. In the fourth Ru+2.50+ site, Ru+2.50+ is bonded to five O2- atoms to form RuO5 square pyramids that share corners with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Ru–O bond distances ranging from 2.04–2.38 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are twenty-four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth 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 nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twentieth 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 twenty-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 twenty-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 twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Ru+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ru+2.50+, one C4+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ru+2.50+, one C4+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru+2.50+ and one C4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ru+2.50+, and one C4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ru+2.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al13Ru4 by Materials Project

Al13Ru4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Ru–Al bond distances ranging from 2.55–2.88 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.52–2.74 Å. In the third Ru site, Ru is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.50–2.81 Å. In the fourth Ru site, Ru is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.48–2.76 Å. In the fifth Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.44–2.68 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Ru atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to four Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. The Al–Al bond length is 2.59 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. The Al–Al bond length is 2.70 Å. In the fifth Al site, Al is bonded in a linear geometry to two equivalent Ru atoms. In the sixth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Ru and two Al atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 4-coordinate geometry to four Ru and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.57–2.81 Å. In the eighth Al site, Al is bonded in a distorted linear geometry to two Ru and two Al atoms. There are one shorter (2.78 Å) and one longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Ru and one Al atom. The Al–Al bond length is 2.61 Å. In the tenth Al site, Al is bonded in a 4-coordinate geometry to four Ru and seven Al atoms. There are two shorter (2.71 Å) and two longer (2.73 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to four Ru and seven Al atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to three Ru and one Al atom. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to three Ru and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9(RuO3)10 by Materials Project

Li9(RuO3)10 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–O bond distances ranging from 2.20–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–O bond distances ranging from 2.19–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six LiO6 octahedra, corners with six RuO6 octahedra, and faces with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Li–O bond distances ranging from 2.17–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.21–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six LiO6 octahedra, corners with six RuO6 octahedra, and faces with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. There are five inequivalent Ru+5.10+ sites. In the first Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Ru–O bond distances ranging from 1.92–2.00 Å. In the second Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ru–O bond distances ranging from 1.95–2.01 Å. In the third Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ru–O bond distances ranging from 1.91–2.00 Å. In the fourth Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Ru–O bond distances ranging from 1.92–2.02 Å. In the fifth Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ru–O bond distances ranging from 1.94–1.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ru+5.10+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ru+5.10+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ru+5.10+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ru+5.10+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ru+5.10+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ru+5.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2P7Ru12 by Materials Project

Sc2Ru12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.07 Å) and three longer (3.22 Å) Sc–Ru bond lengths. All Sc–P bond lengths are 2.90 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to twelve Ru and six equivalent P atoms. There are a spread of Sc–Ru bond distances ranging from 3.09–3.41 Å. All Sc–P bond lengths are 3.00 Å. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to three Sc, five Ru, and four P atoms. There are a spread of Ru–Ru bond distances ranging from 2.75–2.92 Å. There are a spread of Ru–P bond distances ranging from 2.29–2.45 Å. In the second Ru site, Ru is bonded in a 1-coordinate geometry to seven Ru and five P atoms. There are a spread of Ru–Ru bond distances ranging from 2.80–2.90 Å. There are a spread of Ru–P bond distances ranging from 2.35–2.85 Å. In the third Ru site, Ru is bonded in a 12-coordinate geometry to one Sc, seven Ru, and four P atoms. The Ru–Ru bond length is 2.67 Å. There are a spread of Ru–P bond distances ranging from 2.24–2.44 Å. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Sc, five Ru, and four P atoms. There are a spread of Ru–P bond distances ranging from 2.26–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ru atoms. In the second P site, P is bonded in a 3-coordinate geometry to nine Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga9Ru5 by Materials Project

Sm2Ru5Ga9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the third Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the fourth Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.44–2.97 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.61 Å. In the third Ru site, Ru is bonded to four Sm and eight Ga atoms to form RuSm4Ga8 cuboctahedra that share corners with four equivalent RuSm4Ga8 cuboctahedra, edges with four equivalent GaSm4Ru2 octahedra, and faces with four SmGa10Ru2 cuboctahedra. All Ru–Ga bond lengths are 2.76 Å. In the fourth Ru site, Ru is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.44–2.97 Å. In the fifth Ru site, Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.61 Å. In the sixth Ru site, Ru is bonded to four Sm and eight Ga atoms to form RuSm4Ga8 cuboctahedra that share corners with four equivalent RuSm4Ga8 cuboctahedra, edges with four equivalent GaSm4Ru2 octahedra, and faces with four SmGa10Ru2 cuboctahedra. All Ru–Ga bond lengths are 2.76 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two Sm, five Ru, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four Sm and two Ru atoms to form GaSm4Ru2 octahedra that share corners with four equivalent GaSm4Ru2 octahedra and edges with four equivalent RuSm4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two Sm, five Ru, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.82 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Nb3(B2Ru5)2 by Materials Project

Sc3Nb3(Ru5B2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.85–2.98 Å. There are one shorter (2.73 Å) and two longer (2.87 Å) Sc–B bond lengths. In the second Sc site, Sc is bonded in a 9-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.81–3.05 Å. There are a spread of Sc–B bond distances ranging from 2.73–2.86 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Nb–Ru bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are a spread of Nb–Ru bond distances ranging from 2.77–2.92 Å. There are one shorter (2.76 Å) and two longer (2.87 Å) Nb–B bond lengths. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four B atoms. There are two shorter (2.21 Å) and two longer (2.25 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Nb, and four equivalent B atoms. All Ru–B bond lengths are 2.24 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.23 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Sc, two equivalent Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. In the sixth Ru site, Ru is bonded in a 8-coordinate geometry to four Sc, two equivalent Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.21 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Sc, one Nb, and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Sc and six Ru atoms. In the third B site, B is bonded in a 9-coordinate geometry to two Sc, one Nb, and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9Fe2(B4Ru9)2 by Materials Project

Ti9Fe2(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to ten Ru and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.79–2.92 Å. There are a spread of Ti–B bond distances ranging from 2.63–2.89 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.71 Å) and two longer (2.85 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.56 Å) and four longer (2.59 Å) Ti–Ru bond lengths. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.62 Å. Both Ru–B bond lengths are 2.17 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.21 Å) and two longer (2.23 Å) Ru–B bond lengths. In the fifth Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Fe and four equivalent B atoms. All Ru–Fe bond lengths are 2.81 Å. All Ru–B bond lengths are 2.23 Å. Fe is bonded in a 11-coordinate geometry to eight Ru, one Fe, and two equivalent B atoms. The Fe–Fe bond length is 2.39 Å. Both Fe–B bond lengths are 2.54 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Fe atom. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li35(RuO4)12 by Materials Project

Li35(RuO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty-one inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four RuO6 octahedra, edges with two RuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four RuO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four RuO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four RuO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the eighteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the nineteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the twentieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the twenty-first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ru–O bond distances ranging from 1.91–2.09 Å. In the second Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ru–O bond distances ranging from 1.87–2.10 Å. In the third Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ru–O bond distances ranging from 1.90–2.08 Å. In the fourth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ru–O bond distances ranging from 1.91–2.08 Å. In the fifth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two RuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Ru–O bond distances ranging from 1.87–2.12 Å. In the sixth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ru–O bond distances ranging from 1.90–2.09 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with six OLi5Ru octahedra, edges with nine OLi5Ru octahedra, and edges with three OLi4Ru square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the second O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with five OLi5Ru octahedra, a cornercorner with one OLi3Ru2 square pyramid, edges with eleven OLi4Ru2 octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 4–10°. In the third O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with five OLi4Ru2 octahedra, a cornercorner with one OLi4Ru square pyramid, and edges with twelve OLi4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the fourth O site, O is bonded to five Li and one Ru atom to form OLi5Ru octahedra that share corners with five OLi4Ru2 octahedra, a cornercorner with one OLi4Ru square pyramid, edges with eleven OLi5Ru octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 4–8°. In the fifth O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with five OLi5Ru octahedra, a cornercorner with one OLi4Ru square pyramid, edges with eleven OLi4Ru2 octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 5–10°. In the sixth O site, O is bonded to five Li and one Ru atom to form a mixture of edge and corner-sharing OLi5Ru octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the seventh O site, O is bonded to five Li and one Ru atom to form OLi5Ru octahedra that share corners with five OLi4Ru2 octahedra, a cornercorner with one OLi4Ru square pyramid, edges with eleven OLi5Ru octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 5–6°. In the eighth O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with five OLi5Ru octahedra, a cornercorner with one OLi3Ru2 square pyramid, edges with eleven OLi5Ru octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 4–7°. In the ninth O site, O is bonded to five Li and one Ru atom to form OLi5Ru octahedra that share corners with six OLi4Ru2 octahedra, edges with nine OLi4Ru2 octahedra, and edges with three OLi4Ru square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the tenth O site, O is bonded to four Li and two Ru atom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Ni3(B4Ru9)2 by Materials Project

Ti8Ni3(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to ten Ru and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.76–2.93 Å. There are a spread of Ti–B bond distances ranging from 2.60–2.90 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.82 Å) Ti–Ru bond lengths. There are two shorter (2.72 Å) and two longer (2.82 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru and one Ni atom. There are four shorter (2.55 Å) and four longer (2.59 Å) Ti–Ru bond lengths. The Ti–Ni bond length is 3.00 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.17 Å. In the second Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Ni and four equivalent B atoms. All Ru–Ni bond lengths are 2.84 Å. All Ru–B bond lengths are 2.20 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.54 Å. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. All Ru–B bond lengths are 2.21 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.58 Å. Both Ru–B bond lengths are 2.15 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to one Ti, eight Ru, three equivalent Ni, and two equivalent B atoms. There are one shorter (2.46 Å) and two longer (2.98 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Ni atom. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Pr(RuO4)3 by Materials Project

Ba4Pr(RuO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, a faceface with one PrO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ba–O bond distances ranging from 2.90–3.27 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.39 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six RuO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Pr–O bond distances ranging from 2.31–2.33 Å. In the second Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are two shorter (2.31 Å) and four longer (2.32 Å) Pr–O bond lengths. There are five inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent PrO6 octahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (1.93 Å) and three longer (2.07 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.02–2.05 Å. In the third Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent PrO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ru–O bond distances ranging from 1.93–2.08 Å. In the fourth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Ru–O bond lengths. In the fifth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent PrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (1.93 Å) and three longer (2.07 Å) Ru–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Pr3+, and one Ru+4.33+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr3+, and one Ru+4.33+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8La3(RuO7)3 by Materials Project

Sr8La3(RuO7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.09 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.20 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.70 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.06 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.97 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.22 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.12 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.98 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.89 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.16–3.00 Å. There are three inequivalent Ru+5.67+ sites. In the first Ru+5.67+ site, Ru+5.67+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.93–2.00 Å. In the second Ru+5.67+ site, Ru+5.67+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.90–2.01 Å. In the third Ru+5.67+ site, Ru+5.67+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–1.99 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Ru+5.67+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+, one La3+, and one Ru+5.67+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Ru+5.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Sr2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one La3+, and one Ru+5.67+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Ru+5.67+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Ru+5.67+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Ru+5.67+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and one Ru+5.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.67+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two La3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one La3+, and one Ru+5.67+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+5.67+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Ru+5.67+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Ru+5.67+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Ru+5.67+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two equivalent La3+, and one Ru+5.67+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one La3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Ru+5.67+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one La3+, and one Ru+5.67+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Ru+5.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nd(RuO4)3 by Materials Project

Ba4NdRu3O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.04 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with four BaO12 cuboctahedra, faces with three equivalent NdO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ba–O bond distances ranging from 2.85–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.39 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.39 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, a faceface with one BaO12 cuboctahedra, a faceface with one NdO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ba–O bond distances ranging from 2.89–3.29 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six RuO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Nd–O bond distances ranging from 2.29–2.31 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. All Nd–O bond lengths are 2.30 Å. There are five inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with two RuO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NdO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ru–O bond distances ranging from 1.93–2.07 Å. In the third Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NdO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ru–O bond lengths. In the fourth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ru–O bond lengths. In the fifth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Ru–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ru+4.33+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.33+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.33+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Nd3+, and one Ru+4.33+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nd3+, and one Ru+4.33+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.

36 MATERIALS SCIENCE↗