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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Unconventional magnetic order emerging from competing energy scales in the new R Rh 3 Si 7 intermetallics ( R = Gd-Yb)

The competition between Ruderman-Kittel-Kasuya-Yosida (RKKY), crystal electric field (CEF), and Kondo energy scales has recently emerged at the heart of complex magnetism in several Ce- or Yb-based intermetallics. Hard axis magnetic order has been observed in a handful of these compounds, independent of the crystal symmetry, size of the ordered moment, or the relative scale of the Kondo and magnetic ordering temperatures. This raises the question of the role of each energy scale in driving the ground state properties. In focusing on a single class of compounds, the rhombohedral RRh 3 Si 7 , we compare the anisotropy and magnetic ground states in members of this series with only RKKY interactions (R = Gd), or RKKY and CEF effects (R = Tb-Tm), with the behavior of the R = Yb compound, where all three energy scales (RKKY, CEF, Kondo) are at play. Moreover, we extend the comparison to two other isostructural Kondo systems YbIr 3 Si 7 and YbIr 3 Ge 7 , where hard axis magnetic order is also observed. The non-Kondo compounds RRh 3 Si 7 (R = Tb-Tm) lack the complexity of magnetic order along the hard CEF axis, pointing to the dominant role of the Kondo effect in driving this magnetic order. Furthermore, the CEF-RKKY competition is still responsible for complex magnetic ground states, and it appears that the electronic and magnetic degrees of freedom are entangled in all magnetic members of this series of compounds.

36 MATERIALS SCIENCE↗
NASA NTRS1986

UV-T-RH combined environmental testing

A combined environmental aging chamber was developed at the Jet Propulsion Laboratory (JPL). The chamber has an ultraviolet (UV) light source that can be varied between 1 to 2 suns, temperature control from -40 to +175 C, and adjustable humidity. Results from two initial aging experiments (Tedlar and amorphous silicon colar cells) were presented.

Gonzalez, C. C.↗
DOE OSTI2026

RH-TRU Waste Streams: HFDA Crucibles Create New Complex Waste Stream

This project focuses on the removal of the Hot Fuel Dissolution Apparatus (HFDA) crucibles from the Hot Fuel Examination Facility’s (HFEF) hot cells to create space for upcoming projects. The project team has created a crucible and pyro-salt non-debris waste stream that can be disposed of at Waste Isolation Pilot Plant (WIPP). Chemical Compatibility Examinations (CCEs) must be performed on candidate waste by reviewing the types of chemicals used in the experiments, information found in INL Process Knowledge Summary Reports (PKSRs), and Environmental Protection Agency guides on chemical compatibility. The CCEs identify which chemicals can be safely combined to ensure adverse reactions do not occur in the waste packages. The CCEs are then used to update the PKSR, Basis of Knowledge, and Acceptable Knowledge documents and demonstrate compliance with the WIPP Waste Acceptance Criteria. Once documents are finalized, they are reviewed and approved by the WIPP Central Characterization Project (CCP) to ensure proper waste stream characterization. After the documents are approved, the crucibles can be packaged and shipped to the Idaho Nuclear Technical and Engineering Center for storage awaiting certification. CCP will certify the waste using the approved documents and a series of confirmatory testing before being shipped and disposed in WIPP’s deep geological repository. Currently, the CCE is in progress and the PKSRs are being updated.

Basis of Knowledge↗
DOE OSTI2020

Materials Data on Te40Rh31 by Materials Project

Rh31Te40 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.64–2.81 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. There are a spread of Rh–Rh bond distances ranging from 2.78–3.02 Å. There are a spread of Rh–Te bond distances ranging from 2.61–2.94 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.55–2.88 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and four Te atoms. There are a spread of Rh–Rh bond distances ranging from 2.71–3.24 Å. There are a spread of Rh–Te bond distances ranging from 2.56–2.75 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 3.06 Å. There are a spread of Rh–Te bond distances ranging from 2.70–2.80 Å. In the sixth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. The Rh–Rh bond length is 2.93 Å. There are a spread of Rh–Te bond distances ranging from 2.62–3.18 Å. In the seventh Rh site, Rh is bonded in a 3-coordinate geometry to two Rh and three Te atoms. The Rh–Rh bond length is 3.04 Å. There are a spread of Rh–Te bond distances ranging from 2.53–2.60 Å. In the eighth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.67–2.75 Å. In the ninth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 2.86 Å. There are a spread of Rh–Te bond distances ranging from 2.61–2.88 Å. In the tenth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. The Rh–Rh bond length is 2.92 Å. There are a spread of Rh–Te bond distances ranging from 2.67–3.16 Å. In the eleventh Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 2.85 Å. There are a spread of Rh–Te bond distances ranging from 2.58–2.71 Å. In the twelfth Rh site, Rh is bonded in a 3-coordinate geometry to two Rh and three Te atoms. The Rh–Rh bond length is 2.68 Å. There are a spread of Rh–Te bond distances ranging from 2.52–2.61 Å. In the thirteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.55–2.82 Å. In the fourteenth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.62–2.95 Å. In the fifteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.77 Å. In the sixteenth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.65–3.05 Å. In the seventeenth Rh site, Rh is bonded in a 4-coordinate geometry to two Rh and four Te atoms. The Rh–Rh bond length is 3.02 Å. There are a spread of Rh–Te bond distances ranging from 2.54–2.70 Å. In the eighteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.84 Å. In the nineteenth Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. There are one shorter (2.98 Å) and one longer (3.02 Å) Rh–Rh bond lengths. There are a spread of Rh–Te bond distances ranging from 2.59–3.33 Å. In the twentieth Rh site, Rh is bonded in a distorted rectangular see-saw-like geometry to two Rh and four Te atoms. The Rh–Rh bond length is 3.05 Å. There are a spread of Rh–Te bond distances ranging from 2.56–2.71 Å. In the twenty-first Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. The Rh–Rh bond length is 2.90 Å. There are a spread of Rh–Te bond distances ranging from 2.57–3.30 Å. In the twenty-second Rh site, Rh is bonded in a 4-coordinate geometry to two Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.60–3.12 Å. In the twenty-third Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.66–3.03 Å. In the twenty-fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.75 Å. In the twenty-fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.60–2.81 Å. In the twenty-sixth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.75 Å. In the twenty-seventh Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.68 Å. In the twenty-eighth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.62–2.82 Å. In the twenty-ninth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.63–3.27 Å. In the thirtieth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–3.18 Å. In the thirty-first Rh site, Rh is bonded in a 7-coordinate geometry to three Rh and four Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.74 Å. There are forty inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the third Te site, Te is bonded in a 3-coordinate geometry to four Rh atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fifth Te site, Te is bonded in a 2-coordinate geometry to three Rh atoms. In the sixth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh and one Te atom. The Te–Te bond length is 3.14 Å. In the eighth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the ninth Te site, Te is bonded in a 6-coordinate geometry to four Rh and two Te atoms. The Te–Te bond length is 3.16 Å. In the tenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the eleventh Te site, Te is bonded in a 2-coordinate geometry to three Rh and one Te atom. The Te–Te bond length is 3.08 Å. In the twelfth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fourteenth Te site, Te is bonded in a 6-coordinate geometry to six Rh atoms. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to three Rh and one Te atom. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the seventeenth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the eighteenth Te site, Te is bonded in a 5-coordinate geometry to five Rh and one Te atom. In the nineteenth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the twentieth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-second Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the twenty-third Te site, Te is bonded in a 3-coordinate geometry to four Rh atoms. In the twenty-fourth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-fifth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-sixth Te site, Te is bonded in a 2-coordinate geometry to three Rh and one Te atom. The Te–Te bond length is 2.98 Å. In the twenty-seventh Te site, Te is bonded in a 6-coordinate geometry to six Rh atoms. In the twenty-eighth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-ninth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirtieth Te site, Te is bonded in a 2-coordinate geometry to two Rh and one Te atom. In the thirty-first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-second Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirty-third Te site, Te is bonded in a distorted water-like geometry to two Rh atoms. In the thirty-fourth Te site, Te is bonded in a distorted tetrahedral geometry to four Rh atoms. In the thirty-fifth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the thirty-sixth Te site, Te is bonded in a 2-coordinate geometry to three Rh atoms. In the thirty-seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-eighth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-ninth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fortieth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc15(In5Rh2)4 by Materials Project

Sc15(Rh2In5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are thirty inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (2.97 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.41 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.41 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.98 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.41 Å. In the fourth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.11–3.40 Å. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (3.05 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.10–3.37 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (3.10 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.10–3.38 Å. In the seventh Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.11–3.41 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.40 Å. In the ninth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.41 Å. In the tenth Sc site, Sc is bonded in a 3-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.79 Å) and one longer (2.98 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.38 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (3.01 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.14–3.40 Å. In the twelfth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.42 Å. In the thirteenth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.42 Å. In the fourteenth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.42 Å. In the fifteenth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (3.06 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.11–3.36 Å. In the sixteenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the seventeenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.43 Å. In the eighteenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.43 Å. In the nineteenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.45 Å. In the twentieth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.78 Å) and one longer (3.04 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.40 Å. In the twenty-first Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.79 Å) and one longer (3.14 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.41 Å. In the twenty-second Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.03–3.43 Å. In the twenty-third Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the twenty-fourth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.11–3.42 Å. In the twenty-fifth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.06–3.40 Å. In the twenty-sixth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.07–3.42 Å. In the twenty-seventh Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the twenty-eighth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the twenty-ninth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.22 Å. In the thirtieth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.77 Å) and one longer (3.12 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.39 Å. There are eleven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–In bond distances ranging from 2.88–2.96 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Rh–In bond lengths. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–In bond distances ranging from 2.87–2.94 Å. In the sixth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are a spread of Rh–In bond distances ranging from 2.70–2.73 Å. In the seventh Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are two shorter (2.73 Å) and four longer (2.74 Å) Rh–In bond lengths. In the eighth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. All Rh–In bond lengths are 2.73 Å. In the ninth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are four shorter (2.73 Å) and two longer (2.74 Å) Rh–In bond lengths. In the tenth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are a spread of Rh–In bond distances ranging from 2.72–2.74 Å. In the eleventh Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. All Rh–In bond lengths are 2.72 Å. There are twenty inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sc, three Rh, and one In atom. The In–In bond length is 2.87 Å. In the second In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.93–3.37 Å. In the third In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.94–3.36 Å. In the fourth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.94–3.36 Å. In the fifth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.92–3.36 Å. In the sixth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.91–3.36 Å. In the seventh In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.94–3.36 Å. In the eighth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.95–3.36 Å. In the ninth In site, In is bonded in a 1-coordinate geometry to three Sc, two Rh, and three In atoms. There are one shorter (2.95 Å) and one longer (3.38 Å) In–In bond lengths. In the tenth In site, In is bonded in a 10-coordinate geometry to six Sc, three Rh, and one In atom. The In–In bond length is 2.89 Å. In the eleventh In site, In is bonded in a 10-coordinate geometry to six Sc, three Rh, and one In atom. The In–In bond length is 2.89 Å. In the twelfth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.96 Å) and one longer (3.26 Å) In–In bond lengths. In the thirteenth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.96 Å) and one longer (3.26 Å) In–In bond lengths. In the fourteenth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.96 Å) and one longer (3.26 Å) In–In bond lengths. In the fifteenth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.93 Å) and one longer (3.25 Å) In–In bond lengths. In the sixteenth In site, In is bonded in a 9-coordinate geometry to six Sc and three In atoms. In the seventeenth In site, In is bonded in a 10-coordinate geometry to six Sc and four In atoms. The In–In bond length is 3.35 Å. In the eighteenth In site, In is bonded in a 10-coordinate geometry to six Sc and four In atoms. The In–In bond length is 3.35 Å. In the nineteenth In site, In is bonded in a 10-coordinate geometry to six Sc and four In atoms. The In–In bond length is 3.34 Å. In the twentieth In site, In is bonded in a 9-coordinate geometry to six Sc and three In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3B12Rh25 by Materials Project

Cr3Rh25B12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 2-coordinate geometry to one Rh and two B atoms. The Cr–Rh bond length is 2.71 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Cr–B bond lengths. In the second Cr site, Cr is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Cr–B bond lengths. In the third Cr site, Cr is bonded in a 2-coordinate geometry to one Rh and two B atoms. The Cr–Rh bond length is 2.71 Å. There are one shorter (2.22 Å) and one longer (2.28 Å) Cr–B bond lengths. There are twenty-five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to three B atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.20 Å) and one longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.20 Å. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.19 Å. In the fifth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.09–2.26 Å. In the sixth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.23 Å. In the seventh Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.25 Å. In the eighth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.23 Å. In the ninth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.18 Å. In the tenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.23 Å. In the eleventh Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.08–2.23 Å. In the twelfth Rh site, Rh is bonded in a 3-coordinate geometry to two Cr and three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.21 Å. In the thirteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.08–2.24 Å. In the fourteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.08–2.22 Å. In the fifteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.10 Å) and two longer (2.22 Å) Rh–B bond lengths. In the sixteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.24 Å. In the seventeenth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Rh–B bond lengths. In the eighteenth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. Both Rh–B bond lengths are 2.14 Å. In the nineteenth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Rh–B bond lengths. In the twentieth Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. Both Rh–B bond lengths are 2.18 Å. In the twenty-first Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. Both Rh–B bond lengths are 2.19 Å. In the twenty-second Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Rh–B bond lengths. In the twenty-third Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.11 Å) and one longer (2.16 Å) Rh–B bond lengths. In the twenty-fourth Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Rh–B bond lengths. In the twenty-fifth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.11 Å) and one longer (2.15 Å) Rh–B bond lengths. There are twelve inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to two Cr and four Rh atoms. In the third B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the fifth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the sixth B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the seventh B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the eighth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the ninth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the tenth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the eleventh B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the twelfth B site, B is bonded in a 6-coordinate geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(RhO2)16 by Materials Project

Sr3(RhO2)16 is Marcasite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.65–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.72 Å. There are sixteen inequivalent Rh+3.62+ sites. In the first Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.99–2.07 Å. In the second Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.95–2.07 Å. In the third Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.96–2.08 Å. In the fourth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the fifth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.09 Å. In the sixth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 2.00–2.08 Å. In the seventh Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the eighth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the ninth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.94–2.09 Å. In the tenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the eleventh Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the twelfth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the thirteenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the fourteenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Rh–O bond distances ranging from 1.96–2.08 Å. In the fifteenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Rh–O bond distances ranging from 1.95–2.07 Å. In the sixteenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form distorted corner-sharing OSrRh3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the eleventh O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.62+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.62+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the twenty-second O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form distorted corner-sharing OSrRh3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Rh8O27 by Materials Project

Ba9Rh8O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.34 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.37 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six RhO6 octahedra, faces with two BaO12 cuboctahedra, and faces with five RhO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Ba–O bond distances ranging from 2.71–3.18 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.22 Å. In the eighth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. In the ninth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.43 Å. In the tenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. In the eleventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.27 Å. In the twelfth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ba–O bond distances ranging from 2.87–3.31 Å. In the thirteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.09 Å. In the fourteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. In the fifteenth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. In the sixteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.33 Å. In the seventeenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.36 Å. In the eighteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.39 Å. There are sixteen inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.89–2.10 Å. In the second Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Rh–O bond distances ranging from 2.00–2.06 Å. In the third Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.00–2.05 Å. In the fourth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.02–2.05 Å. In the fifth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the sixth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.92–2.08 Å. In the seventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the eighth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the ninth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.99–2.05 Å. In the tenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the eleventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with three BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Rh–O bond distances ranging from 1.93–2.07 Å. In the twelfth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the thirteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.92–2.09 Å. In the fourteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Rh–O bond distances ranging from 2.00–2.04 Å. In the fifteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.90–2.11 Å. In the sixteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 1.92–2.06 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded to four Ba and one Rh atom to form distorted OBa4Rh trigonal bipyramids that share corners with four OBa4Rh2 octahedra, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with two OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the second O site, O is bonded in a 1-coordinate geometry to four Ba and one Rh atom. In the third O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with three OBa4Rh2 octahedra, faces with two OBa4Rh2 octahedra, and faces with two OBa4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–57°. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and one Rh atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to three Ba and two Rh atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Ba and two Rh atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-first O site, O is bonded to three Ba and two Rh atoms to form distorted corner-sharing OBa3Rh2 square pyramids. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-sixth O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with three OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the twenty-seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(RhO2)14 by Materials Project

Ba3(RhO2)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.00 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 2.77–3.19 Å. There are fourteen inequivalent Rh+3.57+ sites. In the first Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.98–2.10 Å. In the second Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.96–2.07 Å. In the third Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Rh–O bond distances ranging from 1.99–2.11 Å. In the fourth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Rh–O bond distances ranging from 1.94–2.11 Å. In the fifth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.95–2.10 Å. In the sixth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Rh–O bond distances ranging from 1.95–2.11 Å. In the seventh Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 2.00–2.09 Å. In the eighth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.10 Å. In the ninth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.10 Å. In the tenth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.09 Å. In the eleventh Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.95–2.09 Å. In the twelfth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the thirteenth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.99–2.09 Å. In the fourteenth Rh+3.57+ site, Rh+3.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Rh–O bond distances ranging from 1.96–2.08 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Rh+3.57+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Rh+3.57+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Rh+3.57+ atoms. In the nineteenth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form distorted corner-sharing OBaRh3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.57+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Rh+3.57+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Ba2+ and three Rh+3.57+ atoms to form a mixture of distorted corner and edge-sharing OBaRh3 trigonal pyramids.

36 MATERIALS SCIENCE↗