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DOE OSTI2020

Materials Data on Dy3Rh2 by Materials Project

Dy3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Dy–Rh bond distances ranging from 2.89–3.47 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.72 Å) and two longer (2.84 Å) Dy–Rh bond lengths. In the third Dy site, Dy is bonded to six Rh atoms to form distorted DyRh6 octahedra that share an edgeedge with one DyRh6 octahedra and an edgeedge with one DyRh4 tetrahedra. There are a spread of Dy–Rh bond distances ranging from 2.85–3.22 Å. In the fourth Dy site, Dy is bonded to four equivalent Rh atoms to form edge-sharing DyRh4 tetrahedra. All Dy–Rh bond lengths are 2.90 Å. In the fifth Dy site, Dy is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Dy–Rh bond distances ranging from 2.76–3.45 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Dy atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Dy atoms. In the fifth Rh site, Rh is bonded in a 6-coordinate geometry to eight Dy atoms. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuRh4 by Materials Project

RuRh4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ru is bonded to six equivalent Ru and six equivalent Rh atoms to form RuRu6Rh6 cuboctahedra that share corners with six equivalent RuRu6Rh6 cuboctahedra, corners with six RhRh12 cuboctahedra, edges with six equivalent RuRu6Rh6 cuboctahedra, edges with eighteen RhRh12 cuboctahedra, faces with six equivalent RuRu6Rh6 cuboctahedra, and faces with twelve equivalent RhRu3Rh9 cuboctahedra. All Ru–Ru bond lengths are 2.72 Å. All Ru–Rh bond lengths are 2.68 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to three equivalent Ru and nine Rh atoms to form RhRu3Rh9 cuboctahedra that share corners with twelve RhRu3Rh9 cuboctahedra, edges with six equivalent RuRu6Rh6 cuboctahedra, edges with eighteen RhRu3Rh9 cuboctahedra, faces with six equivalent RuRu6Rh6 cuboctahedra, and faces with twelve RhRu3Rh9 cuboctahedra. There are six shorter (2.72 Å) and three longer (2.75 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to twelve Rh atoms to form RhRh12 cuboctahedra that share corners with three equivalent RuRu6Rh6 cuboctahedra, corners with nine RhRu3Rh9 cuboctahedra, edges with three equivalent RuRu6Rh6 cuboctahedra, edges with twenty-one RhRu3Rh9 cuboctahedra, and faces with eighteen RhRu3Rh9 cuboctahedra. There are three shorter (2.70 Å) and six longer (2.72 Å) Rh–Rh bond lengths. In the third Rh site, Rh is bonded to twelve Rh atoms to form RhRh12 cuboctahedra that share corners with three equivalent RuRu6Rh6 cuboctahedra, corners with nine RhRu3Rh9 cuboctahedra, edges with three equivalent RuRu6Rh6 cuboctahedra, edges with twenty-one RhRu3Rh9 cuboctahedra, and faces with eighteen RhRu3Rh9 cuboctahedra. There are six shorter (2.72 Å) and three longer (2.75 Å) Rh–Rh bond lengths. In the fourth Rh site, Rh is bonded to twelve Rh atoms to form RhRh12 cuboctahedra that share corners with three equivalent RuRu6Rh6 cuboctahedra, corners with nine RhRh12 cuboctahedra, edges with three equivalent RuRu6Rh6 cuboctahedra, edges with twenty-one RhRh12 cuboctahedra, and faces with eighteen RhRh12 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.70–2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Rh2 by Materials Project

Ho3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Ho–Rh bond distances ranging from 2.88–3.46 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.71 Å) and two longer (2.83 Å) Ho–Rh bond lengths. In the third Ho site, Ho is bonded to six Rh atoms to form distorted HoRh6 octahedra that share an edgeedge with one HoRh6 octahedra and an edgeedge with one HoRh4 tetrahedra. There are a spread of Ho–Rh bond distances ranging from 2.83–3.21 Å. In the fourth Ho site, Ho is bonded to four equivalent Rh atoms to form edge-sharing HoRh4 tetrahedra. All Ho–Rh bond lengths are 2.89 Å. In the fifth Ho site, Ho is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Ho–Rh bond distances ranging from 2.75–3.44 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ho atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Ho atoms. In the fifth Rh site, Rh is bonded in a 6-coordinate geometry to eight Ho atoms. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to ten Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Rh2 by Materials Project

Er3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Er–Rh bond distances ranging from 2.86–3.44 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Er–Rh bond lengths. In the third Er site, Er is bonded to six Rh atoms to form distorted ErRh6 octahedra that share an edgeedge with one ErRh6 octahedra and an edgeedge with one ErRh4 tetrahedra. There are a spread of Er–Rh bond distances ranging from 2.82–3.19 Å. In the fourth Er site, Er is bonded to four equivalent Rh atoms to form edge-sharing ErRh4 tetrahedra. All Er–Rh bond lengths are 2.88 Å. In the fifth Er site, Er is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Er–Rh bond distances ranging from 2.74–3.42 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Er atoms. In the fifth Rh site, Rh is bonded in a 6-coordinate geometry to eight Er atoms. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to ten Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A global study of hygroscopicity-driven light-scattering enhancement in the context of other in situ aerosol optical properties

The scattering and backscattering enhancement factors (ƒ(RH) and ƒ b (RH)) describe how aerosol particle light scattering and backscattering, respectively, change with relative humidity (RH). They are important parameters in estimating direct aerosol radiative forcing (DARF). In this study we use the dataset presented in Burgos et al. (2019) that compiles ƒ(RH) and ƒ b (RH) measurements at three wavelengths (i.e., 450, 550 and 700 nm) performed with tandem nephelometer systems at multiple sites around the world. We present an overview of ƒ(RH) and ƒ b (RH) based on both long-term and campaign observations from 23 sites representing a range of aerosol types. The scattering enhancement shows a strong variability from site to site, with no clear pattern with respect to the total scattering coefficient. In general, higher ƒ(RH) is observed at Arctic and marine sites, while lower values are found at urban and desert sites, although a consistent pattern as a function of site type is not observed. The backscattering enhancement ƒ b (RH) is consistently lower than ƒ(RH) at all sites, with the difference between ƒ(RH) and ƒ b (RH) increasing for aerosol with higher ƒ(RH). This is consistent with Mie theory, which predicts higher enhancement of the light scattering in the forward than in the backward direction as the particle takes up water. Our results show that the scattering enhancement is higher for PM 1 than PM 10 at most sites, which is also supported by theory due to the change in scattering efficiency with the size parameter that relates particle size and the wavelength of incident light. At marine-influenced sites this difference is enhanced when coarse particles (likely sea salt) predominate. For most sites, ƒ(RH) is observed to increase with increasing wavelength, except at sites with a known dust influence where the spectral dependence of ƒ(RH) is found to be low or even exhibit the opposite pattern. The impact of RH on aerosol properties used to calculate radiative forcing (e.g., single-scattering albedo, ω 0 , and backscattered fraction, b) is evaluated. The single-scattering albedo generally increases with RH, while b decreases. The net effect of aerosol hygroscopicity on radiative forcing efficiency (RFE) is an increase in the absolute forcing effect (negative sign) by a factor of up to 4 at RH = 90 % compared to dry conditions (RH < 40 %). Because of the scarcity of scattering enhancement measurements, an attempt was made to use other more commonly available aerosol parameters (i.e., ω 0 and scattering Ångström exponent, α sp ) to parameterize ƒ(RH). The majority of sites (75 %) showed a consistent trend with ω 0 (higher ƒ(RH = 85 %) for higher ω 0 ), while no clear pattern was observed between ƒ(RH = 85 %) and αsp. This suggests that aerosol ω 0 is more promising than α sp as a surrogate for the scattering enhancement factor, although neither parameter is ideal. Nonetheless, the qualitative relationship observed between ω 0 and ƒ(RH) could serve as a constraint on global model simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on ErSi3Rh5 by Materials Project

ErRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are a spread of Er–Rh bond distances ranging from 3.06–3.13 Å. There are a spread of Er–Si bond distances ranging from 3.05–3.09 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.51 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Er and four Si atoms. There are two shorter (2.39 Å) and two longer (2.48 Å) Rh–Si bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Er and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.50 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Er and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.52 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Er and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSi3Rh5 by Materials Project

TmRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are a spread of Tm–Rh bond distances ranging from 3.05–3.12 Å. There are a spread of Tm–Si bond distances ranging from 3.05–3.09 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.50 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.48 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.49 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.52 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Tm and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tm and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tm and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(In2Rh)2 by Materials Project

Sc5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.08 Å) and four longer (3.17 Å) Sc–In bond lengths. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.81 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.15–3.27 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.64 Å. There are a spread of Sc–In bond distances ranging from 3.06–3.23 Å. There are three 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 2.89–3.15 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–Sc bond distances ranging from 2.64–2.81 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.15 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. Both Rh–Sc bond lengths are 2.64 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.15 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Sc, one Rh, and one In atom. The In–In bond length is 3.18 Å. In the second In site, In is bonded in a 1-coordinate geometry to eight Sc, two Rh, and three In atoms. There are a spread of In–Sc bond distances ranging from 3.12–3.27 Å. The In–Rh bond length is 3.15 Å. There are one shorter (3.18 Å) and two longer (3.35 Å) In–In bond lengths. In the third In site, In is bonded in a 1-coordinate geometry to eight Sc, two Rh, and three In atoms. Both In–Sc bond lengths are 3.12 Å. Both In–In bond lengths are 3.35 Å. In the fourth In site, In is bonded in a 1-coordinate geometry to eight Sc, two Rh, and three In atoms. Both In–Sc bond lengths are 3.17 Å. There are one shorter (3.18 Å) and two longer (3.35 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSi3Rh5 by Materials Project

TbRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are two shorter (3.07 Å) and four longer (3.13 Å) Tb–Rh bond lengths. There are a spread of Tb–Si bond distances ranging from 3.07–3.11 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.50 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Si atoms. There are two shorter (2.40 Å) and two longer (2.48 Å) Rh–Si bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.50 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tb and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.37 Å) and four longer (2.52 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Tb and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tb and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tb and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSi3Rh5 by Materials Project

SmRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Rh and six Si atoms. There are a spread of Sm–Rh bond distances ranging from 3.09–3.52 Å. There are a spread of Sm–Si bond distances ranging from 3.09–3.13 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to one Sm and three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.50 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sm and four Si atoms. There are two shorter (2.42 Å) and two longer (2.49 Å) Rh–Si bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.50 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Sm and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSi3Rh5 by Materials Project

HoRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are two shorter (3.06 Å) and four longer (3.12 Å) Ho–Rh bond lengths. There are two shorter (3.06 Å) and four longer (3.09 Å) Ho–Si bond lengths. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.49 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.49 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.49 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.37 Å) and four longer (2.52 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ho and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ho and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ho and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySi3Rh5 by Materials Project

DyRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are two shorter (3.07 Å) and four longer (3.12 Å) Dy–Rh bond lengths. There are a spread of Dy–Si bond distances ranging from 3.07–3.10 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.49 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Dy and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.49 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Dy and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.49 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Dy and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.37 Å) and four longer (2.52 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Dy and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Dy and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Dy and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5(In2Rh)2 by Materials Project

Hf5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Hf–Rh bond lengths. There are a spread of Hf–In bond distances ranging from 3.16–3.27 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Hf–Rh bond lengths are 2.71 Å. There are a spread of Hf–In bond distances ranging from 3.11–3.15 Å. In the third Hf site, Hf is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.10 Å) and four longer (3.17 Å) Hf–In bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Hf and three In atoms. There are a spread of Rh–Hf bond distances ranging from 2.71–2.85 Å. There are a spread of Rh–In bond distances ranging from 2.91–3.11 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Hf and three In atoms. There are a spread of Rh–In bond distances ranging from 2.91–3.11 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Hf and three In atoms. Both Rh–Hf bond lengths are 2.71 Å. There are a spread of Rh–In bond distances ranging from 2.91–3.11 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Hf, one Rh, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Hf, two Rh, and three In atoms. Both In–Hf bond lengths are 3.13 Å. Both In–In bond lengths are 3.40 Å. In the third In site, In is bonded in a 10-coordinate geometry to eight Hf, two Rh, and three In atoms. There are a spread of In–Hf bond distances ranging from 3.13–3.27 Å. The In–Rh bond length is 3.11 Å. There are one shorter (3.14 Å) and two longer (3.40 Å) In–In bond lengths. In the fourth In site, In is bonded in a 10-coordinate geometry to eight Hf, two Rh, and three In atoms. There are one shorter (3.14 Å) and two longer (3.40 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(B3Rh4)2 by Materials Project

Sr3(Rh4B3)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to one Sr, ten Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.16 Å. There are a spread of Sr–Rh bond distances ranging from 3.10–3.35 Å. There are two shorter (3.03 Å) and four longer (3.27 Å) Sr–B bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to two Sr, twelve Rh, and six equivalent B atoms. The Sr–Sr bond length is 3.16 Å. There are four shorter (3.18 Å) and eight longer (3.22 Å) Sr–Rh bond lengths. There are four shorter (3.26 Å) and two longer (3.37 Å) Sr–B bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to one Sr, ten Rh, and six equivalent B atoms. There are a spread of Sr–Rh bond distances ranging from 3.10–3.35 Å. There are two shorter (3.03 Å) and four longer (3.27 Å) Sr–B bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. All Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four Sr and four B atoms. There are two shorter (2.18 Å) and two longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to three equivalent Sr and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are four shorter (2.20 Å) and two longer (2.23 Å) B–Rh bond lengths. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.26 Å) and one longer (3.37 Å) B–Sr bond lengths. In the fourth B site, B is bonded in a 6-coordinate geometry to three equivalent Sr and six Rh atoms. There are two shorter (3.26 Å) and one longer (3.37 Å) B–Sr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5(In2Rh)2 by Materials Project

Zr5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Zr–Rh bond lengths are 2.71 Å. There are a spread of Zr–In bond distances ranging from 3.11–3.16 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Zr–Rh bond lengths. There are a spread of Zr–In bond distances ranging from 3.15–3.26 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to eight In atoms. There are four shorter (3.11 Å) and four longer (3.19 Å) Zr–In bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. Both Rh–Zr bond lengths are 2.71 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. There are a spread of Rh–Zr bond distances ranging from 2.71–2.85 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Zr, one Rh, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. Both In–Zr bond lengths are 3.19 Å. Both In–In bond lengths are 3.42 Å. In the third In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. There are a spread of In–Zr bond distances ranging from 3.13–3.26 Å. The In–Rh bond length is 2.89 Å. There are one shorter (3.14 Å) and two longer (3.42 Å) In–In bond lengths. In the fourth In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. Both In–Zr bond lengths are 3.13 Å. There are one shorter (3.14 Å) and two longer (3.42 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2P6Rh7 by Materials Project

Sr2Rh7P6 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to ten Rh and eight P atoms. There are a spread of Sr–Rh bond distances ranging from 3.32–3.64 Å. There are a spread of Sr–P bond distances ranging from 3.26–3.55 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted tetrahedral geometry to four equivalent Rh and four equivalent P atoms. All Rh–Rh bond lengths are 2.74 Å. All Rh–P bond lengths are 2.30 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Sr, four equivalent Rh, and four P atoms. There are two shorter (2.76 Å) and two longer (2.87 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.34–2.46 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sr, three Rh, and four P atoms. There are a spread of Rh–P bond distances ranging from 2.30–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Rh, and one P atom. The P–P bond length is 2.29 Å. In the second P site, P is bonded in a 7-coordinate geometry to two equivalent Sr and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Rh8O27 by Materials Project

Rh8Bi8O27 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Rh+3.75+ sites. In the first Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.05 Å. In the second Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with six equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are three shorter (2.00 Å) and three longer (2.06 Å) Rh–O bond lengths. In the third Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.05 Å. In the fourth Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.02 Å) and three longer (2.03 Å) Rh–O bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent BiO7 hexagonal pyramids and edges with six equivalent RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.52 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids, edges with two equivalent BiO7 hexagonal pyramids, and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.53 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.54 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Rh+3.75+ and two equivalent Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.75+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share a cornercorner with one OBi4 tetrahedra and edges with six OBi2Rh2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.75+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to two Rh+3.75+ and two equivalent Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.75+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with seven OBi4 tetrahedra and edges with three equivalent OBi2Rh2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.75+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Rh+3.75+ and two Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.75+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGe3Rh5 by Materials Project

SmRh5Ge3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.16–3.25 Å. There are a spread of Sm–Ge bond distances ranging from 3.11–3.18 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.62 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.61 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.44–2.52 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.56 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms.

36 MATERIALS SCIENCE↗