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DOE OSTI2020

Materials Data on Rb4WO5 by Materials Project

Rb4WO5 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 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–2.98 Å. In the second 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 2.74–3.08 Å. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 square pyramids that share a cornercorner with one WO5 trigonal bipyramid and edges with two equivalent WO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.77–3.06 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 2.93–3.33 Å. In the fifth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with four WO5 trigonal bipyramids and an edgeedge with one WO5 trigonal bipyramid. There are a spread of Rb–O bond distances ranging from 2.78–3.34 Å. In the sixth 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 2.75–3.06 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 2.79–3.20 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 2.88–3.30 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.43 Å. In the tenth 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 2.80–3.39 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 2.75–3.12 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of W–O bond distances ranging from 1.88–1.96 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra and edges with two equivalent RbO5 square pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of W–O bond distances ranging from 1.89–1.96 Å. In the third W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra, a cornercorner with one RbO5 square pyramid, and an edgeedge with one RbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of W–O bond distances ranging from 1.87–1.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ 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 1-coordinate geometry to five Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Zr by Materials Project

Rb3Zr 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 Zr atoms to form distorted RbRb8Zr4 cuboctahedra that share corners with twelve equivalent RbRb8Zr4 cuboctahedra, edges with eight equivalent ZrRb12 cuboctahedra, edges with sixteen RbRb8Zr4 cuboctahedra, faces with four equivalent ZrRb12 cuboctahedra, and faces with fourteen RbRb8Zr4 cuboctahedra. There are four shorter (4.37 Å) and four longer (4.44 Å) Rb–Rb bond lengths. All Rb–Zr bond lengths are 4.37 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Zr atoms to form RbRb8Zr4 cuboctahedra that share corners with four equivalent RbRb8Zr4 cuboctahedra, corners with eight equivalent ZrRb12 cuboctahedra, edges with twenty-four RbRb8Zr4 cuboctahedra, faces with six equivalent ZrRb12 cuboctahedra, and faces with twelve RbRb8Zr4 cuboctahedra. All Rb–Zr bond lengths are 4.44 Å. Zr is bonded to twelve Rb atoms to form ZrRb12 cuboctahedra that share corners with four equivalent ZrRb12 cuboctahedra, corners with eight equivalent RbRb8Zr4 cuboctahedra, edges with eight equivalent ZrRb12 cuboctahedra, edges with sixteen equivalent RbRb8Zr4 cuboctahedra, faces with four equivalent ZrRb12 cuboctahedra, and faces with fourteen RbRb8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Sr by Materials Project

Rb3Sr 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 Sr atoms to form RbRb8Sr4 cuboctahedra that share corners with twelve equivalent RbRb8Sr4 cuboctahedra, edges with eight equivalent SrRb12 cuboctahedra, edges with sixteen RbRb8Sr4 cuboctahedra, faces with four equivalent SrRb12 cuboctahedra, and faces with fourteen RbRb8Sr4 cuboctahedra. There are four shorter (4.82 Å) and four longer (4.86 Å) Rb–Rb bond lengths. All Rb–Sr bond lengths are 4.86 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Sr atoms to form RbRb8Sr4 cuboctahedra that share corners with four equivalent RbRb8Sr4 cuboctahedra, corners with eight equivalent SrRb12 cuboctahedra, edges with twenty-four RbRb8Sr4 cuboctahedra, faces with six equivalent SrRb12 cuboctahedra, and faces with twelve RbRb8Sr4 cuboctahedra. All Rb–Sr bond lengths are 4.82 Å. Sr is bonded to twelve Rb atoms to form SrRb12 cuboctahedra that share corners with four equivalent SrRb12 cuboctahedra, corners with eight equivalent RbRb8Sr4 cuboctahedra, edges with eight equivalent SrRb12 cuboctahedra, edges with sixteen equivalent RbRb8Sr4 cuboctahedra, faces with four equivalent SrRb12 cuboctahedra, and faces with fourteen RbRb8Sr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Tb by Materials Project

Rb3Tb 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 Tb atoms to form RbRb8Tb4 cuboctahedra that share corners with twelve equivalent RbRb8Tb4 cuboctahedra, edges with eight equivalent TbRb12 cuboctahedra, edges with sixteen RbRb8Tb4 cuboctahedra, faces with four equivalent TbRb12 cuboctahedra, and faces with fourteen RbRb8Tb4 cuboctahedra. There are four shorter (4.41 Å) and four longer (4.62 Å) Rb–Rb bond lengths. All Rb–Tb bond lengths are 4.62 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Tb atoms to form distorted RbRb8Tb4 cuboctahedra that share corners with four equivalent RbRb8Tb4 cuboctahedra, corners with eight equivalent TbRb12 cuboctahedra, edges with twenty-four RbRb8Tb4 cuboctahedra, faces with six equivalent TbRb12 cuboctahedra, and faces with twelve RbRb8Tb4 cuboctahedra. All Rb–Tb bond lengths are 4.41 Å. Tb is bonded to twelve Rb atoms to form TbRb12 cuboctahedra that share corners with four equivalent TbRb12 cuboctahedra, corners with eight equivalent RbRb8Tb4 cuboctahedra, edges with eight equivalent TbRb12 cuboctahedra, edges with sixteen equivalent RbRb8Tb4 cuboctahedra, faces with four equivalent TbRb12 cuboctahedra, and faces with fourteen RbRb8Tb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Sm by Materials Project

Rb3Sm 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 Sm atoms to form RbRb8Sm4 cuboctahedra that share corners with twelve equivalent RbRb8Sm4 cuboctahedra, edges with eight equivalent RbRb8Sm4 cuboctahedra, edges with eight equivalent SmRb12 cuboctahedra, faces with four equivalent SmRb12 cuboctahedra, and faces with ten equivalent RbRb8Sm4 cuboctahedra. There are four shorter (4.35 Å) and four longer (4.64 Å) Rb–Rb bond lengths. All Rb–Sm bond lengths are 4.64 Å. In the second Rb site, Rb is bonded in a distorted square co-planar geometry to eight equivalent Rb and four equivalent Sm atoms. All Rb–Sm bond lengths are 4.35 Å. Sm is bonded to twelve Rb atoms to form SmRb12 cuboctahedra that share corners with four equivalent SmRb12 cuboctahedra, edges with eight equivalent SmRb12 cuboctahedra, edges with sixteen equivalent RbRb8Sm4 cuboctahedra, faces with four equivalent SmRb12 cuboctahedra, and faces with eight equivalent RbRb8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Mg by Materials Project

(Rb)3Mg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four magnesium molecules and one Rb framework. In the Rb framework, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four equivalent Rb atoms. All Rb–Rb bond lengths are 4.40 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo(O2F)2 by Materials Project

Rb2Mo(O2F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 11-coordinate geometry to eight equivalent O and three F atoms. There are four shorter (3.03 Å) and four longer (3.23 Å) Rb–O bond lengths. There are one shorter (2.88 Å) and two longer (3.17 Å) Rb–F bond lengths. In the second Rb site, Rb is bonded in a 11-coordinate geometry to eight equivalent O and three F atoms. There are four shorter (3.07 Å) and four longer (3.25 Å) Rb–O bond lengths. There are one shorter (3.01 Å) and two longer (3.16 Å) Rb–F bond lengths. Mo is bonded in an octahedral geometry to four equivalent O and two F atoms. All Mo–O bond lengths are 1.89 Å. There are one shorter (1.97 Å) and one longer (2.03 Å) Mo–F bond lengths. O is bonded in a distorted single-bond geometry to four Rb and one Mo atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to three Rb and one Mo atom. In the second F site, F is bonded in a 4-coordinate geometry to three Rb and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Loss and Isotopic Fractionation of Alkali Elements during Diffusion-Limited Evaporation from Molten Silicate: Theory and Experiments

Moderately volatile elements (MVEs) are variably depleted in planetary bodies, reflecting the imprints of nebular and planetary processes. Among MVEs, Na, K, and Rb are excellent tracers for unraveling the history of MVE depletion in planetary bodies because they have similar geochemical behaviors but can be chemically fractionated by evaporation and condensation processes. Furthermore, K and Rb are amenable to high-precision isotopic analyses, which can help constrain the conditions of evaporation and condensation. To quantitatively understand why Na, K, and Rb are depleted in planetary bodies, we have carried out vacuum evaporation experiments from basaltic melt at 1200 and 1400 °C to study their evaporation kinetics and isotopic fractionations. We chose this composition because it is relevant to evaporation from small differentiated planetesimals. The Rb isotopic compositions of the evaporation residues were measured by multicollector inductively coupled plasma mass spectrometry (MC-ICPMS), and the K isotopic compositions were measured along profiles across the residues by secondary ion mass spectrometry (SIMS). In the 1400 °C run products, we found that the concentrations of both K and Rb in the run products decreased from core to rim, which was accompanied by a heavy K isotope enrichment near the surface. This indicates that, in this run, evaporation was limited by diffusion. To use those data quantitatively, we derive analytical equations that describe the evaporation rate and isotopic fractionation associated with diffusion-limited evaporation from a sphere, slab, and cylinder in transient and quasi-steady state regimes. This model is used to tease out the roles that diffusive transport in the melt and evaporation at the melt/gas interface play in setting the elemental depletion and isotopic composition of the residue. Under our experimental conditions, volatility decreases in the order of Na, Rb, and K. Using our experimental results in a thermodynamic model, we have estimated the product γΓ of activity coefficients × evaporation coefficients of Na, Rb, and K. The measured isotopic compositions of the residues are well explained using Rayleigh distillations, whereby the relative volatilities of K and Rb isotopes are given by the square root of their masses. We use our results and previously published data to predict how K and Rb could have been lost as a function of temperature, melt composition, oxygen fugacity, and saturation degree relevant to Vesta’s building blocks. We find that the K and Rb depletions, K/Rb elemental fractionation, and δ 41 K and δ 87 Rb isotopic fractionations of Vesta (as sampled by howardite-eucrite-diogenite (HED) meteorites) are best explained by evaporation of submillimeter size objects for 0.1-10 years at moderate temperatures (~1050 °C) in a medium ~98.8% saturated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Rb3Bi by Materials Project

Rb3Bi is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4Bi4 tetrahedra. All Rb–Rb bond lengths are 3.96 Å. All Rb–Bi bond lengths are 3.96 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Hg19 by Materials Project

Rb5Hg19 crystallizes in the tetragonal I4/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 sixteen Hg atoms. There are eight shorter (3.91 Å) and eight longer (4.18 Å) Rb–Hg bond lengths. In the second Rb site, Rb is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.79–4.25 Å. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to four Rb and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.08–3.23 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Rb and four equivalent Hg atoms. In the third Hg site, Hg is bonded in a 10-coordinate geometry to four Rb and six Hg atoms. All Hg–Hg bond lengths are 3.31 Å. In the fourth Hg site, Hg is bonded in a distorted cuboctahedral geometry to four equivalent Rb and eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ZnI3 by Materials Project

Rb2ZnI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to one Zn and six I atoms to form a mixture of distorted edge and corner-sharing RbZnI6 pentagonal bipyramids. The Rb–Zn bond length is 3.84 Å. There are a spread of Rb–I bond distances ranging from 3.68–3.97 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Rb–I bond distances ranging from 3.64–3.75 Å. Zn is bonded in a 3-coordinate geometry to one Rb and three I atoms. There are two shorter (2.79 Å) and one longer (2.81 Å) Zn–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to three Rb and one Zn atom. In the second I site, I is bonded in a 5-coordinate geometry to four Rb and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Nb11O30 by Materials Project

Rb4Nb11O30 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.25 Å) and three longer (3.26 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded to six O atoms to form distorted RbO6 octahedra that share corners with twelve NbO6 octahedra. The corner-sharing octahedra tilt angles range from 69–78°. There are three shorter (3.28 Å) and three longer (3.53 Å) Rb–O bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with five NbO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–69°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent RbO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–78°. There are three shorter (1.92 Å) and three longer (2.12 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four equivalent RbO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Nb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Rb and two Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb and three equivalent Nb atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Rb and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPHO3F by Materials Project

RbPHO3F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to one H1+, seven O2-, and two F1- atoms. The Rb–H bond length is 3.08 Å. There are a spread of Rb–O bond distances ranging from 2.82–3.60 Å. There are one shorter (2.88 Å) and one longer (3.25 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to five O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.89–3.06 Å. The Rb–F bond length is 2.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to one H1+, seven O2-, and two F1- atoms. The Rb–H bond length is 2.93 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.46 Å. There are one shorter (3.08 Å) and one longer (3.33 Å) Rb–F bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to one H1+, seven O2-, and two F1- atoms. The Rb–H bond length is 2.93 Å. There are a spread of Rb–O bond distances ranging from 2.88–3.47 Å. There are one shorter (3.13 Å) and one longer (3.33 Å) Rb–F bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. The P–F bond length is 1.67 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. The P–F bond length is 1.61 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. The P–F bond length is 1.62 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. The P–F bond length is 1.62 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two Rb1+ and one P5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbB6H8O7 by Materials Project

RbB5H7O6HBO1 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight borinic acid molecules and two RbB5H7O6 sheets oriented in the (0, 0, 1) direction. In each RbB5H7O6 sheet, Rb is bonded in a 12-coordinate geometry to three H and nine O atoms. There are two shorter (2.89 Å) and one longer (3.02 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.95–3.32 Å. There are five inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.44 Å. In the second B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.46 Å. In the third B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. In the fourth B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. In the fifth B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to two equivalent Rb and one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 1.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one H atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one B, and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Rb, one B, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one H atom. In the fifth O site, O is bonded in a water-like geometry to one Rb and two H atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one B, and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Sn4Au by Materials Project

Rb3AuSn4 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 in a 12-coordinate geometry to two equivalent Au and two equivalent Sn atoms. Both Rb–Au bond lengths are 3.90 Å. Both Rb–Sn bond lengths are 3.67 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to three Sn atoms. There are one shorter (3.57 Å) and two longer (3.70 Å) Rb–Sn bond lengths. Au is bonded in a 6-coordinate geometry to two equivalent Rb and four Sn atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three Rb and one Au atom. In the second Sn site, Sn is bonded in a 2-coordinate geometry to one Rb and one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHoHS2O9 by Materials Project

RbHoHS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.31 Å. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.58 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one H atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ho, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbVGa(PO5)2 by Materials Project

RbVGa(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.54 Å. V is bonded to six O atoms to form VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–2.06 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Rb, one V, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one V, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one V, and one P atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Rb and one V atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one V, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Rb and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb3 by Materials Project

Rb3K 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 12-coordinate geometry to eight Rb atoms. There are four shorter (4.86 Å) and four longer (5.04 Å) Rb–Rb bond lengths. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent K atoms to form a mixture of corner, edge, and face-sharing RbK4Rb8 cuboctahedra. All Rb–K bond lengths are 4.86 Å. K is bonded in a square co-planar geometry to four equivalent Rb atoms.

36 MATERIALS SCIENCE↗