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DOE OSTI2020

Materials Data on Rb7VSiO8 by Materials Project

Rb7VSiO8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are fourteen inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two RbO6 pentagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.79–2.91 Å. In the second Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two VO4 tetrahedra, edges with two RbO6 pentagonal pyramids, and an edgeedge with one VO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.72–2.94 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.19 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.22 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.14 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.14 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.18 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.25 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.57 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.44 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.42 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.32 Å. In the thirteenth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 pentagonal pyramids that share corners with two equivalent RbO6 pentagonal pyramids, a cornercorner with one VO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one VO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.78–3.16 Å. In the fourteenth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 pentagonal pyramids that share corners with two equivalent RbO6 pentagonal pyramids, a cornercorner with one VO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one VO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.76–3.23 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one RbO6 pentagonal pyramid, a cornercorner with one RbO5 trigonal bipyramid, and an edgeedge with one RbO5 trigonal bipyramid. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one RbO6 pentagonal pyramid, corners with two RbO5 trigonal bipyramids, and edges with two RbO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO6 pentagonal pyramid, a cornercorner with one RbO5 trigonal bipyramid, and an edgeedge with one RbO5 trigonal bipyramid. There is one shorter (1.67 Å) and three longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO6 pentagonal pyramid, corners with two RbO5 trigonal bipyramids, and edges with two RbO6 pentagonal pyramids. There is one shorter (1.67 Å) and three longer (1.68 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ce(Cl3O)2 by Materials Project

Rb3Ce(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted RbCl6 pentagonal pyramids that share corners with three equivalent RbCl7 pentagonal bipyramids, edges with six equivalent RbCl7 pentagonal bipyramids, and a faceface with one RbCl6 pentagonal pyramid. There are three shorter (3.32 Å) and three longer (3.35 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded to seven Cl atoms to form distorted RbCl7 pentagonal bipyramids that share corners with four equivalent RbCl7 pentagonal bipyramids, a cornercorner with one RbCl6 pentagonal pyramid, edges with three equivalent RbCl7 pentagonal bipyramids, edges with two equivalent RbCl6 pentagonal pyramids, and a faceface with one RbCl7 pentagonal bipyramid. There are a spread of Rb–Cl bond distances ranging from 3.24–3.54 Å. In the third Rb site, Rb is bonded in a hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.34 Å. Ce is bonded in a distorted bent 120 degrees geometry to two equivalent O and six Cl atoms. Both Ce–O bond lengths are 2.06 Å. There are a spread of Ce–Cl bond distances ranging from 2.78–2.95 Å. O is bonded in a single-bond geometry to one Ce atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Rb atoms. In the second Cl site, Cl is bonded to four Rb and one Ce atom to form distorted ClRb4Ce trigonal bipyramids that share corners with two equivalent ClRb2Ce2 tetrahedra, edges with two equivalent ClRb2Ce2 tetrahedra, and edges with two equivalent ClRb4Ce trigonal bipyramids. In the third Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Rb and one Ce atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Ce atoms to form ClRb2Ce2 tetrahedra that share corners with five equivalent ClRb2Ce2 tetrahedra, a cornercorner with one ClRb4Ce trigonal bipyramid, edges with three equivalent ClRb2Ce2 tetrahedra, and an edgeedge with one ClRb4Ce trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Rubidium and potassium isotopic variations in chondrites and Mars: Accretion signatures and planetary overprints

As moderately volatile elements, isotopes of Rb and K can trace volatilization processes in planetary bodies. Rubidium isotopic data are however very scarce, especially for non-carbonaceous meteorites. Here, in this study, we report combined Rb and K isotopic data (δ 87/85 Rb and δ 41/39 Κ) for 7 ordinary, 6 enstatite, and 4 Martian meteorite falls to understand the causes for the variations in volatile abundances and isotopic compositions. Bulk Rb and K isotopic compositions of planetary bodies are estimated to be (Table 1): Mars +0.10 ± 0.03 ‰ for Rb and -0.26 ± 0.05 ‰ for K, bulk OCs $-0.12^{+0.15}_{-0.24}$ ‰ for Rb and $-0.72^{+0.28}_{-0.41}$ ‰ for K, bulk ECs $-0.02^{+0.29}_{-0.26}$ ‰ for Rb and $-0.33^{+0.37}_{-0.23}$ ‰ for K. The bulk K isotopic compositions of subgroup OCs are estimated to be $-0.72^{+0.26}_{-0.55}$ ‰ for H chondrites, $-0.71^{+0.23}_{-0.39}$ ‰ for L chondrites, and $-0.77^{+0.63}_{-0.30}$ ‰ for LL chondrites. A broad correlation between the Rb and K isotopic compositions of planetary bodies is observed. The correlation follows a slope that is consistent with kinetic evaporation and condensation processes, suggesting volatility-controlled mass-dependent isotope fractionation (as opposed to nucleosynthetic anomalies). Individual ordinary and enstatite chondrites show large Rb and K isotopic variations (-1.02 to +0.29 ‰ for Rb and -0.91 to -0.15 ‰ for K). Samples of lower metamorphic grades display correlated elemental and isotopic fractionations between Rb and K, while samples of higher metamorphic grades show great scatter, suggesting that chondrite parent-body processes have decoupled the two elements and their isotopes at the sample scale. Several processes could have contributed to the observed isotopic variations of Rb and K, including (i) chondrule “nugget effect”, (ii) volatilization during parent-body thermal metamorphism (heat-induced vaporization and gas transport within parent bodies), (iii) thermal diffusion during parent-body metamorphism, and (iv) impact/shock heating. Quantitative modeling of the first two processes suggests that neither of them could produce isotopic variations large enough to explain the observed isotopic variations. Volatilization during parent-body thermal metamorphism [the scenario (ii)], which has been commonly invoked to explain the isotopic variations of volatile elements, is gas transport-limited and its effect on isotopic fractionations of moderately volatile elements should be negligible. Modeling of diffusion processes suggests that (iii) could produce K isotopic variation comparable to the observed variation. The large isotopic variations in non-carbonaceous meteorites are thus most likely due to diffusive redistribution of K and Rb during metamorphism and/or shock-induced heating and vaporization.

58 GEOSCIENCES↗
DOE OSTI2020

Materials Data on RbCO3 by Materials Project

RbCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.19 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.54 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.41 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.42 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3AgO2 by Materials Project

Rb3AgO2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to one Ag1+ and four O2- atoms. The Rb–Ag bond length is 3.38 Å. There are a spread of Rb–O bond distances ranging from 2.71–3.27 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.92–3.09 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.24 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–2.99 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.17 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.35 Å. In the eighth Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.11 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.34 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.16 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.88 Å) and one longer (3.00 Å) Rb–O bond lengths. In the twelfth Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.87–3.02 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) Ag–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ag1+ atom. In the second O2- site, O2- is bonded to five Rb1+ and one Ag1+ atom to form distorted edge-sharing ORb5Ag octahedra. In the third O2- site, O2- is bonded to five Rb1+ and one Ag1+ atom to form distorted edge-sharing ORb5Ag octahedra. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2In3 by Materials Project

Rb2In3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to five Rb and nine In atoms. There are one shorter (3.55 Å) and four longer (4.17 Å) Rb–Rb bond lengths. There are one shorter (3.92 Å) and eight longer (4.18 Å) Rb–In bond lengths. In the second Rb site, Rb is bonded in a 4-coordinate geometry to four equivalent Rb and eight In atoms. There are four shorter (3.88 Å) and four longer (4.28 Å) Rb–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Rb and five In atoms. There are a spread of In–In bond distances ranging from 2.87–3.15 Å. In the second In site, In is bonded in a 9-coordinate geometry to five Rb and four equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3PbO3 by Materials Project

Rb3PbO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to four O atoms to form distorted RbO4 trigonal pyramids that share corners with five equivalent PbO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.80–3.08 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.43 Å. In the third Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.30 Å. Pb is bonded to four O atoms to form PbO4 tetrahedra that share corners with five equivalent RbO4 trigonal pyramids and an edgeedge with one PbO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.30 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 7-coordinate geometry to six Rb and one Pb atom. In the second O site, O is bonded in a 6-coordinate geometry to four Rb and two equivalent Pb atoms. In the third O site, O is bonded in a 5-coordinate geometry to four Rb and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbF3 by Materials Project

RbF3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.28 Å. In the second Rb site, Rb is bonded to twelve F atoms to form a mixture of distorted corner and face-sharing RbF12 cuboctahedra. There are a spread of Rb–F bond distances ranging from 2.89–3.29 Å. There are six inequivalent F sites. In the first F site, F is bonded in a distorted see-saw-like geometry to four Rb atoms. In the second F site, F is bonded in a distorted see-saw-like geometry to four Rb atoms. In the third F site, F is bonded in a 2-coordinate geometry to four Rb atoms. In the fourth F site, F is bonded in a distorted see-saw-like geometry to four Rb atoms. In the fifth F site, F is bonded in a distorted see-saw-like geometry to four Rb atoms. In the sixth F site, F is bonded in a 2-coordinate geometry to four Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3IO5 by Materials Project

Rb3O5I crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to five O atoms to form RbO5 square pyramids that share corners with five equivalent IO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.70–2.87 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.48 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.50 Å. There are three inequivalent O sites. In the first O site, O is bonded to five Rb and one I atom to form distorted edge-sharing ORb5I octahedra. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Rb and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a 1-coordinate geometry to five Rb and one I atom. The O–I bond length is 1.88 Å. I is bonded to five O atoms to form IO5 trigonal bipyramids that share corners with five equivalent RbO5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSeO4 by Materials Project

RbSeO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.34 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.54 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.66 Å) and two longer (1.72 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three equivalent Rb and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3BrF12 by Materials Project

Rb3BrF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to two equivalent Br and eight F atoms. Both Rb–Br bond lengths are 3.76 Å. There are four shorter (2.96 Å) and four longer (3.21 Å) Rb–F bond lengths. In the second Rb site, Rb is bonded to two equivalent Br and six F atoms to form distorted corner-sharing RbBr2F6 hexagonal bipyramids. Both Rb–Br bond lengths are 3.43 Å. There are a spread of Rb–F bond distances ranging from 2.69–2.94 Å. Br is bonded to six Rb atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Rb and one F atom. The F–F bond length is 1.43 Å. In the second F site, F is bonded in a 2-coordinate geometry to two Rb and one F atom. The F–F bond length is 1.90 Å. In the third F site, F is bonded in a 3-coordinate geometry to two Rb and two F atoms. The F–F bond length is 1.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ge4Au by Materials Project

Rb3AuGe4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to two equivalent Au and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing RbGe4Au2 octahedra. The corner-sharing octahedral tilt angles are 24°. Both Rb–Au bond lengths are 3.58 Å. There are two shorter (3.68 Å) and two longer (3.85 Å) Rb–Ge bond lengths. In the second Rb site, Rb is bonded in a 5-coordinate geometry to one Au and four Ge atoms. The Rb–Au bond length is 3.47 Å. There are a spread of Rb–Ge bond distances ranging from 3.67–3.73 Å. Au is bonded in a 8-coordinate geometry to four Rb and four Ge atoms. There are two shorter (2.66 Å) and two longer (2.67 Å) Au–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Rb and one Au atom. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four Rb and one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3PbO3 by Materials Project

Rb3PbO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.20 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.41 Å. In the third Rb site, Rb is bonded in a 4-coordinate geometry to four equivalent O atoms. There are two shorter (2.97 Å) and two longer (3.24 Å) Rb–O bond lengths. Pb is bonded to four O atoms to form distorted edge-sharing PbO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.34 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Rb and two equivalent Pb atoms. In the second O site, O is bonded to six Rb and one Pb atom to form a mixture of distorted corner, edge, and face-sharing ORb6Pb pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6U2W4O21 by Materials Project

Rb6U2W4O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.30 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.57 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.08 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.42 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.35 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.54 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.17 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.48 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.31 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.55 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with three WO4 tetrahedra, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.49 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid and corners with four WO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.48 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with three WO4 tetrahedra, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.46 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid and corners with four WO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.50 Å. There are eight inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.85 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.78–1.84 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form distorted WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.87 Å. In the seventh W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the eighth W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share edges with two UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.79–2.05 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two U6+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one U6+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two U6+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one U6+, and one W6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one U6+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one U6+, and one W6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one W6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U6+, and one W6+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Ta4S25 by Materials Project

Rb6Ta4S25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.56–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.55–3.97 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.69 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to ten S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–4.02 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.74 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.45–3.70 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.57–3.95 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.90 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.71 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.57–3.97 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.86 Å. There are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.96 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.97 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.97 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.95 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.88 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. There are fifty inequivalent S+1.04- sites. In the first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the second S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the third S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fourth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the fifth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the eighth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the tenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the eleventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the twelfth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the thirteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the fourteenth S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the fifteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, two Ta5+, and one S+1.04- atom. In the sixteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the seventeenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the eighteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the nineteenth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. The S–S bond length is 2.06 Å. In the twentieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the twenty-first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the twenty-second S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the twenty-third S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the twenty-fourth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. The S–S bond length is 2.06 Å. In the twenty-fifth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the twenty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the twenty-seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the twenty-eighth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) S–S bond lengths. In the twenty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the thirtieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the thirty-second S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-third S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the thirty-fourth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the thirty-fifth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the thirty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-seventh S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the thirty-eighth S+1.04- site, S+1.04- is bonded in a water-like geometry to two S+1.04- atoms. In the thirty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the fortieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the forty-first S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the forty-second S+1.04- site, S+1.04- is bonded in a water-like geometry to two S+1.04- atoms. The S–S bond length is 2.06 Å. In the forty-third S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the forty-fourth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. In the forty-fifth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the forty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the forty-seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the forty-eighth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the forty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the fiftieth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Tm by Materials Project

Rb3Tm is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Tm atoms to form distorted RbRb8Tm4 cuboctahedra that share corners with twelve equivalent RbRb8Tm4 cuboctahedra, edges with eight equivalent TmRb12 cuboctahedra, edges with sixteen RbRb8Tm4 cuboctahedra, faces with four equivalent TmRb12 cuboctahedra, and faces with fourteen RbRb8Tm4 cuboctahedra. There are four shorter (4.45 Å) and four longer (4.56 Å) Rb–Rb bond lengths. All Rb–Tm bond lengths are 4.56 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Tm atoms to form distorted RbRb8Tm4 cuboctahedra that share corners with four equivalent RbRb8Tm4 cuboctahedra, corners with eight equivalent TmRb12 cuboctahedra, edges with twenty-four RbRb8Tm4 cuboctahedra, faces with six equivalent TmRb12 cuboctahedra, and faces with twelve RbRb8Tm4 cuboctahedra. All Rb–Tm bond lengths are 4.45 Å. Tm is bonded to twelve Rb atoms to form TmRb12 cuboctahedra that share corners with four equivalent TmRb12 cuboctahedra, corners with eight equivalent RbRb8Tm4 cuboctahedra, edges with eight equivalent TmRb12 cuboctahedra, edges with sixteen equivalent RbRb8Tm4 cuboctahedra, faces with four equivalent TmRb12 cuboctahedra, and faces with fourteen RbRb8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Tl by Materials Project

Rb3Tl is beta-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Tl atoms to form distorted RbRb8Tl4 cuboctahedra that share corners with twelve equivalent RbRb8Tl4 cuboctahedra, edges with eight equivalent TlRb12 cuboctahedra, edges with sixteen RbRb8Tl4 cuboctahedra, faces with four equivalent TlRb12 cuboctahedra, and faces with fourteen RbRb8Tl4 cuboctahedra. There are four shorter (4.39 Å) and four longer (4.43 Å) Rb–Rb bond lengths. All Rb–Tl bond lengths are 4.43 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Tl atoms to form distorted RbRb8Tl4 cuboctahedra that share corners with four equivalent RbRb8Tl4 cuboctahedra, corners with eight equivalent TlRb12 cuboctahedra, edges with twenty-four RbRb8Tl4 cuboctahedra, faces with six equivalent TlRb12 cuboctahedra, and faces with twelve RbRb8Tl4 cuboctahedra. All Rb–Tl bond lengths are 4.39 Å. Tl is bonded to twelve Rb atoms to form distorted TlRb12 cuboctahedra that share corners with four equivalent TlRb12 cuboctahedra, corners with eight equivalent RbRb8Tl4 cuboctahedra, edges with eight equivalent TlRb12 cuboctahedra, edges with sixteen equivalent RbRb8Tl4 cuboctahedra, faces with four equivalent TlRb12 cuboctahedra, and faces with fourteen RbRb8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ti by Materials Project

Rb3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Ti atoms to form distorted RbRb8Ti4 cuboctahedra that share corners with twelve equivalent RbRb8Ti4 cuboctahedra, edges with eight equivalent TiRb12 cuboctahedra, edges with sixteen RbRb8Ti4 cuboctahedra, faces with four equivalent TiRb12 cuboctahedra, and faces with fourteen RbRb8Ti4 cuboctahedra. There are four shorter (4.42 Å) and four longer (4.53 Å) Rb–Rb bond lengths. All Rb–Ti bond lengths are 4.42 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ti atoms to form distorted RbRb8Ti4 cuboctahedra that share corners with four equivalent RbRb8Ti4 cuboctahedra, corners with eight equivalent TiRb12 cuboctahedra, edges with twenty-four RbRb8Ti4 cuboctahedra, faces with six equivalent TiRb12 cuboctahedra, and faces with twelve RbRb8Ti4 cuboctahedra. All Rb–Ti bond lengths are 4.53 Å. Ti is bonded to twelve Rb atoms to form distorted TiRb12 cuboctahedra that share corners with four equivalent TiRb12 cuboctahedra, corners with eight equivalent RbRb8Ti4 cuboctahedra, edges with eight equivalent TiRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ti4 cuboctahedra, faces with four equivalent TiRb12 cuboctahedra, and faces with fourteen RbRb8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗