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DOE OSTI2020

Materials Data on Mg2B4Ru5 by Materials Project

Mg2Ru5B4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg, ten Ru, and five B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ru bond distances ranging from 2.61–3.22 Å. There are a spread of Mg–B bond distances ranging from 2.63–2.89 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg, ten Ru, and five B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ru bond distances ranging from 2.61–3.22 Å. There are a spread of Mg–B bond distances ranging from 2.63–2.89 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg, ten Ru, and five B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ru bond distances ranging from 2.61–3.22 Å. There are a spread of Mg–B bond distances ranging from 2.63–2.89 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg, ten Ru, and five B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ru bond distances ranging from 2.61–3.22 Å. There are a spread of Mg–B bond distances ranging from 2.63–2.89 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Mg and four B atoms. There are two shorter (2.18 Å) and two longer (2.21 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Mg and four B atoms. All Ru–B bond lengths are 2.19 Å. In the third Ru site, Ru is bonded in a 6-coordinate geometry to four Mg and six B atoms. There are a spread of Ru–B bond distances ranging from 2.25–2.29 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Mg and six Ru atoms. Both B–Ru bond lengths are 2.21 Å. In the second B site, B is bonded in a 6-coordinate geometry to three Mg and six Ru atoms. There are two shorter (2.21 Å) and two longer (2.29 Å) B–Ru bond lengths. In the third B site, B is bonded in a 6-coordinate geometry to three Mg and six Ru atoms. There are two shorter (2.19 Å) and two longer (2.29 Å) B–Ru bond lengths. In the fourth B site, B is bonded in a 9-coordinate geometry to two Mg, six Ru, and one B atom. The B–B bond length is 1.91 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to two Mg, six Ru, and one B atom. There are a spread of B–Ru bond distances ranging from 2.18–2.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(RuO3)2 by Materials Project

Li3(RuO3)2 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 10-coordinate geometry to one Li1+, two Ru+4.50+, and six O2- atoms. The Li–Li bond length is 1.88 Å. There are one shorter (2.26 Å) and one longer (2.32 Å) Li–Ru bond lengths. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two Ru+4.50+ and seven O2- atoms. There are one shorter (2.05 Å) and one longer (2.17 Å) Li–Ru bond lengths. There are a spread of Li–O bond distances ranging from 2.15–2.79 Å. In the third Li1+ site, Li1+ is bonded in a 10-coordinate geometry to two equivalent Li1+, two equivalent Ru+4.50+, and six O2- atoms. Both Li–Ru bond lengths are 2.09 Å. There are a spread of Li–O bond distances ranging from 2.30–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to two equivalent Ru+4.50+ and eight O2- atoms. Both Li–Ru bond lengths are 2.03 Å. There are a spread of Li–O bond distances ranging from 2.36–2.78 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded in a 10-coordinate geometry to three Li1+, one Ru+4.50+, and six O2- atoms. The Ru–Ru bond length is 2.00 Å. There are a spread of Ru–O bond distances ranging from 2.15–2.42 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded in a 10-coordinate geometry to three Li1+, one Ru+4.50+, and six O2- atoms. The Ru–Ru bond length is 2.12 Å. There are a spread of Ru–O bond distances ranging from 2.23–2.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Ru+4.50+, and two O2- atoms. There are one shorter (2.03 Å) and one longer (2.23 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Ru+4.50+, and three O2- atoms. There are a spread of O–O bond distances ranging from 1.98–2.20 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, three Ru+4.50+, and five O2- atoms. There are a spread of O–O bond distances ranging from 1.89–2.25 Å. In the fourth O2- site, O2- is bonded in a 11-coordinate geometry to five Li1+, one Ru+4.50+, and three O2- atoms. The O–O bond length is 2.27 Å. In the fifth O2- site, O2- is bonded in a 12-coordinate geometry to three Li1+, three Ru+4.50+, and six O2- atoms. There are one shorter (2.03 Å) and one longer (2.46 Å) O–O bond lengths. In the sixth O2- site, O2- is bonded in a 12-coordinate geometry to four Li1+, two Ru+4.50+, and six O2- atoms. The O–O bond length is 1.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc44Ru7 by Materials Project

Sc44Ru7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Ru atom. There are a spread of Sc–Sc bond distances ranging from 3.23–3.43 Å. The Sc–Ru bond length is 2.77 Å. In the second Sc site, Sc is bonded in a distorted single-bond geometry to two equivalent Sc and two Ru atoms. Both Sc–Sc bond lengths are 3.12 Å. There are one shorter (2.67 Å) and one longer (3.15 Å) Sc–Ru bond lengths. In the third Sc site, Sc is bonded in a 2-coordinate geometry to four Sc and two Ru atoms. There are two shorter (3.32 Å) and two longer (3.41 Å) Sc–Sc bond lengths. There are one shorter (3.03 Å) and one longer (3.12 Å) Sc–Ru bond lengths. In the fourth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ru atoms. Both Sc–Ru bond lengths are 2.95 Å. In the fifth Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Sc bond lengths are 3.34 Å. All Sc–Ru bond lengths are 2.98 Å. In the sixth Sc site, Sc is bonded to twelve Sc atoms to form distorted ScSc12 cuboctahedra that share edges with three equivalent RuSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are three shorter (3.28 Å) and three longer (3.62 Å) Sc–Sc bond lengths. In the seventh Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Sc bond lengths are 3.27 Å. All Sc–Ru bond lengths are 2.98 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Ru atoms. There are two shorter (3.17 Å) and two longer (3.26 Å) Sc–Sc bond lengths. Both Sc–Ru bond lengths are 3.32 Å. In the ninth Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Ru atoms. There are one shorter (3.05 Å) and two longer (3.69 Å) Sc–Sc bond lengths. Both Sc–Ru bond lengths are 3.42 Å. In the tenth Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Ru bond lengths are 2.71 Å. In the eleventh Sc site, Sc is bonded in a 1-coordinate geometry to one Sc and two Ru atoms. There are one shorter (2.80 Å) and one longer (3.13 Å) Sc–Ru bond lengths. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Sc atoms to form RuSc12 cuboctahedra that share corners with six RuSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra. In the second Ru site, Ru is bonded in a 12-coordinate geometry to twelve Sc atoms. In the third Ru site, Ru is bonded to twelve Sc atoms to form a mixture of distorted corner and face-sharing RuSc12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2FeB2Ru4Rh by Materials Project

Ti2Ru4FeRhB2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru, two equivalent Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.73–2.90 Å. Both Ti–Rh bond lengths are 2.95 Å. There are a spread of Ti–B bond distances ranging from 2.56–2.88 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to eight Ru, two equivalent Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.70–2.92 Å. Both Ti–Rh bond lengths are 2.81 Å. There are one shorter (2.64 Å) and two longer (2.78 Å) Ti–B 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 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the second 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 2.53 Å. Both Ru–B bond lengths are 2.17 Å. In the third 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 2.55 Å. Both Ru–B bond lengths are 2.14 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Ru–B bond lengths are 2.19 Å. In the fifth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent B atoms. All Ru–B bond lengths are 2.19 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.53 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Ru atoms. Rh is bonded in a 4-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Ti, four Ru, and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er10Ru10C19 by Materials Project

Er10Ru10C19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to nine C+2.74- atoms. There are a spread of Er–C bond distances ranging from 2.63–3.10 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten C+2.74- atoms. There are a spread of Er–C bond distances ranging from 2.66–2.85 Å. In the third Er3+ site, Er3+ is bonded to six C+2.74- atoms to form distorted ErC6 pentagonal pyramids that share corners with two equivalent CEr4Ru2C pentagonal bipyramids, corners with four ErC7 pentagonal bipyramids, edges with two equivalent RuC4 tetrahedra, and faces with two equivalent ErC6 pentagonal pyramids. There are a spread of Er–C bond distances ranging from 2.55–2.63 Å. In the fourth Er3+ site, Er3+ is bonded to six C+2.74- atoms to form distorted ErC6 pentagonal pyramids that share corners with two equivalent ErC7 pentagonal bipyramids, corners with two equivalent CEr4Ru2C pentagonal bipyramids, an edgeedge with one ErC7 pentagonal bipyramid, edges with two equivalent RuC4 tetrahedra, and faces with two equivalent ErC6 pentagonal pyramids. There are a spread of Er–C bond distances ranging from 2.54–2.66 Å. In the fifth Er3+ site, Er3+ is bonded to six C+2.74- atoms to form distorted ErC6 pentagonal pyramids that share corners with two equivalent ErC7 pentagonal bipyramids, corners with two equivalent CEr4Ru2C pentagonal bipyramids, an edgeedge with one ErC7 pentagonal bipyramid, edges with two equivalent RuC4 tetrahedra, and faces with two equivalent ErC6 pentagonal pyramids. There are a spread of Er–C bond distances ranging from 2.52–2.68 Å. In the sixth Er3+ site, Er3+ is bonded to six C+2.74- atoms to form distorted ErC6 pentagonal pyramids that share corners with two equivalent CEr4Ru2C pentagonal bipyramids, edges with two ErC7 pentagonal bipyramids, edges with two equivalent RuC4 tetrahedra, and faces with two equivalent ErC6 pentagonal pyramids. There are a spread of Er–C bond distances ranging from 2.56–2.67 Å. In the seventh Er3+ site, Er3+ is bonded to seven C+2.74- atoms to form ErC7 pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with four CEr4Ru2C pentagonal bipyramids, corners with four ErC6 pentagonal pyramids, corners with two equivalent RuC4 tetrahedra, edges with two ErC6 pentagonal pyramids, and edges with two equivalent RuC4 tetrahedra. There are a spread of Er–C bond distances ranging from 2.53–2.77 Å. In the eighth Er3+ site, Er3+ is bonded to seven C+2.74- atoms to form ErC7 pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with four CEr4Ru2C pentagonal bipyramids, corners with four ErC6 pentagonal pyramids, corners with two equivalent RuC4 tetrahedra, edges with two ErC6 pentagonal pyramids, and edges with two equivalent RuC4 tetrahedra. There are a spread of Er–C bond distances ranging from 2.57–2.76 Å. In the ninth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight C+2.74- atoms. There are a spread of Er–C bond distances ranging from 2.60–2.66 Å. In the tenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight C+2.74- atoms. There are a spread of Er–C bond distances ranging from 2.60–2.62 Å. There are five inequivalent Ru+2.20+ sites. In the first Ru+2.20+ site, Ru+2.20+ is bonded in a distorted rectangular see-saw-like geometry to four C+2.74- atoms. There are a spread of Ru–C bond distances ranging from 2.11–2.26 Å. In the second Ru+2.20+ site, Ru+2.20+ is bonded in a 5-coordinate geometry to five C+2.74- atoms. There are a spread of Ru–C bond distances ranging from 2.09–2.27 Å. In the third Ru+2.20+ site, Ru+2.20+ is bonded in a 5-coordinate geometry to five C+2.74- atoms. There are a spread of Ru–C bond distances ranging from 2.08–2.27 Å. In the fourth Ru+2.20+ site, Ru+2.20+ is bonded to four C+2.74- atoms to form distorted RuC4 tetrahedra that share a cornercorner with one ErC7 pentagonal bipyramid, corners with two RuC4 tetrahedra, an edgeedge with one ErC7 pentagonal bipyramid, edges with two ErC6 pentagonal pyramids, and an edgeedge with one RuC4 tetrahedra. There are a spread of Ru–C bond distances ranging from 2.09–2.23 Å. In the fifth Ru+2.20+ site, Ru+2.20+ is bonded to four C+2.74- atoms to form distorted RuC4 tetrahedra that share a cornercorner with one ErC7 pentagonal bipyramid, corners with two RuC4 tetrahedra, an edgeedge with one ErC7 pentagonal bipyramid, edges with two ErC6 pentagonal pyramids, and an edgeedge with one RuC4 tetrahedra. There are a spread of Ru–C bond distances ranging from 2.09–2.23 Å. There are ten inequivalent C+2.74- sites. In the first C+2.74- site, C+2.74- is bonded in a 6-coordinate geometry to three Er3+ and six Ru+2.20+ atoms. In the second C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to three Er3+, three Ru+2.20+, and one C+2.74- atom. The C–C bond length is 1.48 Å. In the third C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to four Er3+, two Ru+2.20+, and one C+2.74- atom. The C–C bond length is 1.37 Å. In the fourth C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to four Er3+, two Ru+2.20+, and one C+2.74- atom. The C–C bond length is 1.37 Å. In the fifth C+2.74- site, C+2.74- is bonded to four Er3+, two Ru+2.20+, and one C+2.74- atom to form distorted CEr4Ru2C pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with three CEr4Ru2C pentagonal bipyramids, corners with two ErC6 pentagonal pyramids, edges with two equivalent CEr4Ru2C pentagonal bipyramids, and a faceface with one CEr4Ru2C pentagonal bipyramid. In the sixth C+2.74- site, C+2.74- is bonded to four Er3+, two Ru+2.20+, and one C+2.74- atom to form distorted CEr4Ru2C pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with three CEr4Ru2C pentagonal bipyramids, corners with two ErC6 pentagonal pyramids, edges with two equivalent CEr4Ru2C pentagonal bipyramids, and a faceface with one CEr4Ru2C pentagonal bipyramid. In the seventh C+2.74- site, C+2.74- is bonded to four Er3+, two Ru+2.20+, and one C+2.74- atom to form distorted CEr4Ru2C pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with five CEr4Ru2C pentagonal bipyramids, edges with three CEr4Ru2C pentagonal bipyramids, and a faceface with one CEr4Ru2C pentagonal bipyramid. The C–C bond length is 1.38 Å. In the eighth C+2.74- site, C+2.74- is bonded to four Er3+, two Ru+2.20+, and one C+2.74- atom to form distorted CEr4Ru2C pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with five CEr4Ru2C pentagonal bipyramids, edges with three CEr4Ru2C pentagonal bipyramids, and a faceface with one CEr4Ru2C pentagonal bipyramid. The C–C bond length is 1.37 Å. In the ninth C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to four Er3+, two Ru+2.20+, and one C+2.74- atom. In the tenth C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to four Er3+, two Ru+2.20+, and one C+2.74- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSnRu by Materials Project

CeRuSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.53 Å) and one longer (2.70 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.45–3.52 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.55 Å) and one longer (2.69 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.46–3.52 Å. In the third Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.45 Å) and one longer (2.63 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.46–3.57 Å. In the fourth Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.44 Å) and one longer (2.63 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.46–3.57 Å. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.69 Å) and one longer (2.86 Å) Ru–Sn bond lengths. In the second Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.68 Å) and one longer (2.84 Å) Ru–Sn bond lengths. In the third Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.70 Å) and one longer (2.87 Å) Ru–Sn bond lengths. In the fourth Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.68 Å) and one longer (2.84 Å) Ru–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms. There are one shorter (3.09 Å) and one longer (3.22 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms. There are one shorter (3.09 Å) and one longer (3.27 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3Ru3Rh(CO)12 by Materials Project

Rh(RuH(CO)3)3(CO)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six formaldehyde molecules, two rhodium molecules, and two RuH(CO)3 clusters. In each RuH(CO)3 cluster, there are three inequivalent Ru+3.33+ sites. In the first Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to three C+0.67+ and two H1+ atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Ru–C bond length. There is one shorter (1.79 Å) and one longer (1.83 Å) Ru–H bond length. In the second Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to three C+0.67+ and two H1+ atoms. All Ru–C bond lengths are 1.91 Å. Both Ru–H bond lengths are 1.80 Å. In the third Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to three C+0.67+ and two H1+ atoms. All Ru–C bond lengths are 1.91 Å. There is one shorter (1.79 Å) and one longer (1.80 Å) Ru–H bond length. There are nine inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru+3.33+ atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Ru+3.33+ atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Ru+3.33+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Cd4Ru7 by Materials Project

Pr23Ru7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to four Ru and one Cd atom. There are two shorter (2.92 Å) and two longer (3.64 Å) Pr–Ru bond lengths. The Pr–Cd bond length is 3.41 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Pr–Ru bond lengths are 2.98 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three Ru and three Cd atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Pr–Ru bond lengths. There are two shorter (3.59 Å) and one longer (3.64 Å) Pr–Cd bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Pr–Ru bond lengths are 2.90 Å. All Pr–Cd bond lengths are 3.59 Å. In the fifth Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two Cd atoms. Both Pr–Ru bond lengths are 2.84 Å. There are one shorter (3.67 Å) and one longer (3.69 Å) Pr–Cd bond lengths. In the sixth Pr site, Pr is bonded in a bent 150 degrees geometry to two Ru and two equivalent Cd atoms. There are one shorter (2.78 Å) and one longer (2.83 Å) Pr–Ru bond lengths. Both Pr–Cd bond lengths are 3.66 Å. In the seventh Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Ru and one Cd atom. Both Pr–Ru bond lengths are 3.58 Å. The Pr–Cd bond length is 3.39 Å. In the eighth Pr site, Pr is bonded in a 3-coordinate geometry to three Ru atoms. There are two shorter (2.93 Å) and one longer (3.01 Å) Pr–Ru bond lengths. In the ninth Pr site, Pr is bonded in a 4-coordinate geometry to two Ru and two equivalent Cd atoms. There are one shorter (3.40 Å) and one longer (3.61 Å) Pr–Ru bond lengths. Both Pr–Cd bond lengths are 3.44 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to eight Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. There are one shorter (3.13 Å) and two longer (3.19 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form face-sharing CdPr9Cd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm23Cd4Ru7 by Materials Project

Sm23Ru7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two Cd atoms. Both Sm–Ru bond lengths are 2.80 Å. There are one shorter (3.61 Å) and one longer (3.63 Å) Sm–Cd bond lengths. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to three Ru atoms. There are two shorter (2.86 Å) and one longer (2.93 Å) Sm–Ru bond lengths. In the third Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Ru and two equivalent Cd atoms. There are one shorter (2.75 Å) and one longer (2.80 Å) Sm–Ru bond lengths. Both Sm–Cd bond lengths are 3.59 Å. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Ru and three Cd atoms. All Sm–Ru bond lengths are 2.89 Å. There are two shorter (3.54 Å) and one longer (3.58 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to two equivalent Ru and one Cd atom. Both Sm–Ru bond lengths are 3.55 Å. The Sm–Cd bond length is 3.31 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Sm–Ru bond lengths are 2.91 Å. In the seventh Sm site, Sm is bonded in a 2-coordinate geometry to four Ru and one Cd atom. There are two shorter (2.87 Å) and two longer (3.54 Å) Sm–Ru bond lengths. The Sm–Cd bond length is 3.32 Å. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two Ru and two equivalent Cd atoms. There are one shorter (3.38 Å) and one longer (3.56 Å) Sm–Ru bond lengths. Both Sm–Cd bond lengths are 3.38 Å. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Sm–Ru bond lengths are 2.86 Å. All Sm–Cd bond lengths are 3.54 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to nine Sm atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Sm and three equivalent Cd atoms to form face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å. In the second Cd site, Cd is bonded to nine Sm and three Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Mg4Ru7 by Materials Project

Mg4Nd23Ru7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Nd bond distances ranging from 3.44–3.72 Å. In the second Mg site, Mg is bonded to three Mg and nine Nd atoms to form a mixture of corner and face-sharing MgNd9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Nd bond distances ranging from 3.43–3.74 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ru atoms. Both Nd–Ru bond lengths are 2.85 Å. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ru atoms. There are two shorter (2.92 Å) and one longer (3.00 Å) Nd–Ru bond lengths. In the third Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two Ru atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Nd–Ru bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Ru atoms. There are two shorter (2.92 Å) and one longer (2.93 Å) Nd–Ru bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to one Mg and two equivalent Ru atoms. Both Nd–Ru bond lengths are 3.62 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Nd–Ru bond lengths are 2.98 Å. In the seventh Nd site, Nd is bonded in a distorted water-like geometry to one Mg and four Ru atoms. There are two shorter (2.92 Å) and two longer (3.62 Å) Nd–Ru bond lengths. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two Ru atoms. There are one shorter (3.47 Å) and one longer (3.63 Å) Nd–Ru bond lengths. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Nd–Ru bond lengths are 2.90 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to nine Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Mg4Ru7 by Materials Project

Mg4Pr23Ru7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Pr bond distances ranging from 3.46–3.76 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Pr atoms to form face-sharing MgPr9Mg3 cuboctahedra. There are a spread of Mg–Pr bond distances ranging from 3.46–3.73 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted water-like geometry to one Mg and four Ru atoms. There are two shorter (2.95 Å) and two longer (3.66 Å) Pr–Ru bond lengths. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Pr–Ru bond lengths are 3.00 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three Mg and three Ru atoms. There are two shorter (2.93 Å) and one longer (2.96 Å) Pr–Ru bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Pr–Ru bond lengths are 2.91 Å. In the fifth Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ru atoms. Both Pr–Ru bond lengths are 2.86 Å. In the sixth Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two Ru atoms. There are one shorter (2.79 Å) and one longer (2.87 Å) Pr–Ru bond lengths. In the seventh Pr site, Pr is bonded in a 3-coordinate geometry to one Mg and two equivalent Ru atoms. Both Pr–Ru bond lengths are 3.62 Å. In the eighth Pr site, Pr is bonded in a 3-coordinate geometry to three Ru atoms. There are two shorter (2.93 Å) and one longer (3.02 Å) Pr–Ru bond lengths. In the ninth Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg and two Ru atoms. There are one shorter (3.49 Å) and one longer (3.65 Å) Pr–Ru bond lengths. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to eight Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Cd4Ru7 by Materials Project

Nd23Ru7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two Cd atoms. Both Nd–Ru bond lengths are 2.84 Å. There are one shorter (3.66 Å) and one longer (3.68 Å) Nd–Cd bond lengths. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ru atoms. There are two shorter (2.91 Å) and one longer (2.99 Å) Nd–Ru bond lengths. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Ru and two equivalent Cd atoms. There are one shorter (2.79 Å) and one longer (2.84 Å) Nd–Ru bond lengths. Both Nd–Cd bond lengths are 3.64 Å. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Ru and three Cd atoms. There are two shorter (2.93 Å) and one longer (2.94 Å) Nd–Ru bond lengths. There are two shorter (3.58 Å) and one longer (3.63 Å) Nd–Cd bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to two equivalent Ru and one Cd atom. Both Nd–Ru bond lengths are 3.59 Å. The Nd–Cd bond length is 3.35 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Nd–Ru bond lengths are 2.98 Å. In the seventh Nd site, Nd is bonded in a 2-coordinate geometry to four Ru and one Cd atom. There are two shorter (2.93 Å) and two longer (3.60 Å) Nd–Ru bond lengths. The Nd–Cd bond length is 3.38 Å. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two Ru and two equivalent Cd atoms. There are one shorter (3.41 Å) and one longer (3.60 Å) Nd–Ru bond lengths. Both Nd–Cd bond lengths are 3.43 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Nd–Ru bond lengths are 2.90 Å. All Nd–Cd bond lengths are 3.60 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTh3Ru8 by Materials Project

Th3LaRu8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to four Th and twelve Ru atoms. All Th–Th bond lengths are 3.35 Å. There are a spread of Th–Ru bond distances ranging from 3.16–3.20 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to three equivalent Th, one La, and twelve Ru atoms. The Th–La bond length is 3.28 Å. There are a spread of Th–Ru bond distances ranging from 3.16–3.21 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to one Th, three equivalent La, and twelve Ru atoms. All Th–La bond lengths are 3.33 Å. There are a spread of Th–Ru bond distances ranging from 3.18–3.22 Å. La is bonded in a 12-coordinate geometry to four Th and twelve Ru atoms. There are nine shorter (3.20 Å) and three longer (3.21 Å) La–Ru bond lengths. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded to four Th, two equivalent La, and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLa2Th4Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.70–2.74 Å. In the second Ru site, Ru is bonded to five Th, one La, and six Ru atoms to form a mixture of corner, edge, and face-sharing RuLaTh5Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.70–2.74 Å. In the third Ru site, Ru is bonded to three equivalent Th, three equivalent La, and six Ru atoms to form RuLa3Th3Ru6 cuboctahedra that share corners with eighteen RuLa2Th4Ru6 cuboctahedra, edges with six equivalent RuLa3Th3Ru6 cuboctahedra, and faces with eighteen RuLa2Th4Ru6 cuboctahedra. In the fourth Ru site, Ru is bonded to six Th and six Ru atoms to form RuTh6Ru6 cuboctahedra that share corners with eighteen RuLa2Th4Ru6 cuboctahedra, edges with six equivalent RuTh6Ru6 cuboctahedra, and faces with eighteen RuLa2Th4Ru6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NaRu2O9 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Na2Ru3O14 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B8Ru11 by Materials Project

Ru11B8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Ru+2.18+ sites. In the first Ru+2.18+ site, Ru+2.18+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ru–B bond distances ranging from 2.23–2.76 Å. In the second Ru+2.18+ site, Ru+2.18+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ru–B bond lengths are 2.25 Å. In the third Ru+2.18+ site, Ru+2.18+ is bonded in a 6-coordinate geometry to six B3- atoms. There are two shorter (2.29 Å) and four longer (2.32 Å) Ru–B bond lengths. In the fourth Ru+2.18+ site, Ru+2.18+ is bonded in a trigonal non-coplanar geometry to three B3- atoms. There are two shorter (2.12 Å) and one longer (2.19 Å) Ru–B bond lengths. In the fifth Ru+2.18+ site, Ru+2.18+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ru–B bond distances ranging from 2.21–2.46 Å. In the sixth Ru+2.18+ site, Ru+2.18+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ru–B bond distances ranging from 2.15–2.53 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to seven Ru+2.18+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to six Ru+2.18+ and two equivalent B3- atoms. Both B–B bond lengths are 1.80 Å. In the third B3- site, B3- is bonded in a 2-coordinate geometry to eight Ru+2.18+ and one B3- atom. The B–B bond length is 2.01 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to six Ru+2.18+ and three B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZnRu5O11 by Materials Project

SrRu5ZnO11 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share edges with six equivalent RuO6 octahedra, edges with three equivalent ZnO5 trigonal bipyramids, and faces with six equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.98 Å. In the second 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 2.51–3.10 Å. There are four inequivalent Ru+3.60+ sites. In the first Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, corners with three ZnO5 trigonal bipyramids, a faceface with one SrO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ru–O bond distances ranging from 1.97–2.06 Å. In the second Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two ZnO5 trigonal bipyramids, an edgeedge with one SrO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ru–O bond distances ranging from 2.02–2.06 Å. In the third Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are three shorter (2.03 Å) and three longer (2.04 Å) Ru–O bond lengths. In the fourth Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ru–O bond distances ranging from 2.01–2.06 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with twelve RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are three shorter (1.92 Å) and two longer (2.39 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Zn–O bond distances ranging from 1.89–2.26 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ru+3.60+ and one Zn2+ atom to form distorted corner-sharing OZnRu3 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ru+3.60+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to one Sr2+ and three Ru+3.60+ atoms to form distorted corner-sharing OSrRu3 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ru+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd20(Si3Ru)3 by Materials Project

Nd20(RuSi3)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to two Ru and four Si atoms. There are one shorter (3.01 Å) and one longer (3.10 Å) Nd–Ru bond lengths. There are two shorter (3.16 Å) and two longer (3.49 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded to one Ru and five Si atoms to form distorted NdSi5Ru octahedra that share corners with four equivalent NdSi5Ru octahedra, corners with six NdSi5 trigonal bipyramids, and faces with six NdSi4Ru trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. The Nd–Ru bond length is 3.05 Å. There are a spread of Nd–Si bond distances ranging from 3.15–3.45 Å. In the third Nd site, Nd is bonded to five Si atoms to form distorted NdSi5 trigonal bipyramids that share corners with two equivalent NdSi5Ru octahedra, corners with four equivalent NdSi4Ru trigonal bipyramids, edges with four equivalent NdSi4Ru trigonal bipyramids, faces with two equivalent NdSi5Ru octahedra, and a faceface with one NdSi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nd–Si bond distances ranging from 3.06–3.17 Å. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to one Ru and four Si atoms. The Nd–Ru bond length is 2.89 Å. There are two shorter (3.08 Å) and two longer (3.23 Å) Nd–Si bond lengths. In the fifth Nd site, Nd is bonded in a 5-coordinate geometry to one Ru and four Si atoms. The Nd–Ru bond length is 3.06 Å. There are two shorter (3.11 Å) and two longer (3.20 Å) Nd–Si bond lengths. In the sixth Nd site, Nd is bonded in a 5-coordinate geometry to one Ru and four Si atoms. The Nd–Ru bond length is 2.95 Å. There are two shorter (3.09 Å) and two longer (3.20 Å) Nd–Si bond lengths. In the seventh Nd site, Nd is bonded to one Ru and four Si atoms to form distorted NdSi4Ru trigonal bipyramids that share corners with two equivalent NdSi5Ru octahedra, corners with four NdSi5 trigonal bipyramids, edges with four NdSi4Ru trigonal bipyramids, faces with two equivalent NdSi5Ru octahedra, and a faceface with one NdSi4Ru trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. The Nd–Ru bond length is 3.03 Å. There are a spread of Nd–Si bond distances ranging from 3.07–3.26 Å. In the eighth Nd site, Nd is bonded in a 5-coordinate geometry to two Ru and three Si atoms. There are one shorter (3.02 Å) and one longer (3.04 Å) Nd–Ru bond lengths. There are a spread of Nd–Si bond distances ranging from 3.10–3.33 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Ru–Si bond length is 2.66 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Nd atoms. In the third Ru site, Ru is bonded in a 9-coordinate geometry to eight Nd atoms. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Ru atom. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to ten Nd atoms.

36 MATERIALS SCIENCE↗