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DOE OSTI2020

Materials Data on Rb3Mo by Materials Project

Rb3Mo is alpha bismuth trifluoride 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 in a 4-coordinate geometry to four equivalent Rb and four equivalent Mo atoms. All Rb–Rb bond lengths are 4.30 Å. All Rb–Mo bond lengths are 4.30 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Mo atoms to form a mixture of distorted face, edge, and corner-sharing RbRb8Mo4 cuboctahedra. All Rb–Mo bond lengths are 4.55 Å. Mo is bonded in a distorted body-centered cubic geometry to twelve Rb atoms.

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Materials Data on Rb3Mg by Materials Project

(Rb)3Mg crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two 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 distorted body-centered cubic geometry to eight equivalent Rb atoms. All Rb–Rb bond lengths are 4.47 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Rb atoms.

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Materials Data on Rb3Li by Materials Project

(Rb)3Li is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four lithium molecules and one Rb framework. In the Rb framework, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb atoms to form a mixture of distorted edge and corner-sharing RbRb4 tetrahedra. All Rb–Rb bond lengths are 4.46 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Li by Materials Project

(Rb)3Li crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two lithium 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 eight Rb atoms. There are four shorter (4.61 Å) and four longer (4.64 Å) Rb–Rb bond lengths. In the second Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Lu by Materials Project

Rb3Lu 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 Lu atoms to form distorted RbRb8Lu4 cuboctahedra that share corners with twelve equivalent RbRb8Lu4 cuboctahedra, edges with eight equivalent LuRb12 cuboctahedra, edges with sixteen RbRb8Lu4 cuboctahedra, faces with four equivalent LuRb12 cuboctahedra, and faces with fourteen RbRb8Lu4 cuboctahedra. There are four shorter (4.49 Å) and four longer (4.57 Å) Rb–Rb bond lengths. All Rb–Lu bond lengths are 4.57 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Lu atoms to form distorted RbRb8Lu4 cuboctahedra that share corners with four equivalent RbRb8Lu4 cuboctahedra, corners with eight equivalent LuRb12 cuboctahedra, edges with twenty-four RbRb8Lu4 cuboctahedra, faces with six equivalent LuRb12 cuboctahedra, and faces with twelve RbRb8Lu4 cuboctahedra. All Rb–Lu bond lengths are 4.49 Å. Lu is bonded to twelve Rb atoms to form LuRb12 cuboctahedra that share corners with four equivalent LuRb12 cuboctahedra, corners with eight equivalent RbRb8Lu4 cuboctahedra, edges with eight equivalent LuRb12 cuboctahedra, edges with sixteen equivalent RbRb8Lu4 cuboctahedra, faces with four equivalent LuRb12 cuboctahedra, and faces with fourteen RbRb8Lu4 cuboctahedra.

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Materials Data on Rb3Hf by Materials Project

Rb3Hf 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 Hf atoms to form distorted RbRb8Hf4 cuboctahedra that share corners with twelve equivalent RbRb8Hf4 cuboctahedra, edges with eight equivalent HfRb12 cuboctahedra, edges with sixteen RbRb8Hf4 cuboctahedra, faces with four equivalent HfRb12 cuboctahedra, and faces with fourteen RbRb8Hf4 cuboctahedra. There are four shorter (4.35 Å) and four longer (4.39 Å) Rb–Rb bond lengths. All Rb–Hf bond lengths are 4.35 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Hf atoms to form RbRb8Hf4 cuboctahedra that share corners with four equivalent RbRb8Hf4 cuboctahedra, corners with eight equivalent HfRb12 cuboctahedra, edges with twenty-four RbRb8Hf4 cuboctahedra, faces with six equivalent HfRb12 cuboctahedra, and faces with twelve RbRb8Hf4 cuboctahedra. All Rb–Hf bond lengths are 4.39 Å. Hf is bonded to twelve Rb atoms to form HfRb12 cuboctahedra that share corners with four equivalent HfRb12 cuboctahedra, corners with eight equivalent RbRb8Hf4 cuboctahedra, edges with eight equivalent HfRb12 cuboctahedra, edges with sixteen equivalent RbRb8Hf4 cuboctahedra, faces with four equivalent HfRb12 cuboctahedra, and faces with fourteen RbRb8Hf4 cuboctahedra.

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Materials Data on Rb3Hg by Materials Project

(Rb)3Hg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrargyrum 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 4.35 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Ga by Materials Project

(Rb)3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two gallium 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 12-coordinate geometry to four equivalent Rb atoms. All Rb–Rb bond lengths are 4.21 Å. In the second Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Ca by Materials Project

Rb3Ca 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 Ca atoms to form distorted RbRb8Ca4 cuboctahedra that share corners with twelve equivalent RbRb8Ca4 cuboctahedra, edges with eight equivalent CaRb12 cuboctahedra, edges with sixteen RbRb8Ca4 cuboctahedra, faces with four equivalent CaRb12 cuboctahedra, and faces with fourteen RbRb8Ca4 cuboctahedra. There are four shorter (4.66 Å) and four longer (4.74 Å) Rb–Rb bond lengths. All Rb–Ca bond lengths are 4.74 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ca atoms to form RbRb8Ca4 cuboctahedra that share corners with four equivalent RbRb8Ca4 cuboctahedra, corners with eight equivalent CaRb12 cuboctahedra, edges with twenty-four RbRb8Ca4 cuboctahedra, faces with six equivalent CaRb12 cuboctahedra, and faces with twelve RbRb8Ca4 cuboctahedra. All Rb–Ca bond lengths are 4.66 Å. Ca is bonded to twelve Rb atoms to form distorted CaRb12 cuboctahedra that share corners with four equivalent CaRb12 cuboctahedra, corners with eight equivalent RbRb8Ca4 cuboctahedra, edges with eight equivalent CaRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ca4 cuboctahedra, faces with four equivalent CaRb12 cuboctahedra, and faces with fourteen RbRb8Ca4 cuboctahedra.

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Materials Data on Rb3Ba by Materials Project

Rb3Ba 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 Ba atoms to form RbRb8Ba4 cuboctahedra that share corners with twelve equivalent RbRb8Ba4 cuboctahedra, edges with eight equivalent BaRb12 cuboctahedra, edges with sixteen RbRb8Ba4 cuboctahedra, faces with four equivalent BaRb12 cuboctahedra, and faces with fourteen RbRb8Ba4 cuboctahedra. There are four shorter (4.77 Å) and four longer (5.00 Å) Rb–Rb bond lengths. All Rb–Ba bond lengths are 5.00 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ba atoms to form distorted RbRb8Ba4 cuboctahedra that share corners with four equivalent RbRb8Ba4 cuboctahedra, corners with eight equivalent BaRb12 cuboctahedra, edges with twenty-four RbRb8Ba4 cuboctahedra, faces with six equivalent BaRb12 cuboctahedra, and faces with twelve RbRb8Ba4 cuboctahedra. All Rb–Ba bond lengths are 4.77 Å. Ba is bonded to twelve Rb atoms to form BaRb12 cuboctahedra that share corners with four equivalent BaRb12 cuboctahedra, corners with eight equivalent RbRb8Ba4 cuboctahedra, edges with eight equivalent BaRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ba4 cuboctahedra, faces with four equivalent BaRb12 cuboctahedra, and faces with fourteen RbRb8Ba4 cuboctahedra.

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Materials Data on Rb3Ac by Materials Project

Rb3Ac 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 Ac atoms to form RbRb8Ac4 cuboctahedra that share corners with twelve equivalent RbRb8Ac4 cuboctahedra, edges with eight equivalent RbRb8Ac4 cuboctahedra, edges with eight equivalent AcRb12 cuboctahedra, faces with four equivalent AcRb12 cuboctahedra, and faces with ten equivalent RbRb8Ac4 cuboctahedra. There are four shorter (4.48 Å) and four longer (4.77 Å) Rb–Rb bond lengths. All Rb–Ac bond lengths are 4.77 Å. In the second Rb site, Rb is bonded in a distorted square co-planar geometry to eight equivalent Rb and four equivalent Ac atoms. All Rb–Ac bond lengths are 4.48 Å. Ac is bonded to twelve Rb atoms to form AcRb12 cuboctahedra that share corners with four equivalent AcRb12 cuboctahedra, edges with eight equivalent AcRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ac4 cuboctahedra, faces with four equivalent AcRb12 cuboctahedra, and faces with eight equivalent RbRb8Ac4 cuboctahedra.

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Materials Data on Rb3Al by Materials Project

(Rb)3Al is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two aluminum 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 12-coordinate geometry to four equivalent Rb atoms. All Rb–Rb bond lengths are 4.21 Å. In the second Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on RbTlF3 by Materials Project

RbTlF3 crystallizes in the orthorhombic Pbam 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 F atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.32 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.17 Å. Tl is bonded to six F atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Tl–F bond distances ranging from 2.39–2.42 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Tl atoms. In the second F site, F is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Tl atoms. In the third F site, F is bonded in a 3-coordinate geometry to two equivalent Rb and two equivalent Tl atoms. In the fourth F site, F is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Tl atoms. In the fifth F site, F is bonded to two equivalent Rb and two equivalent Tl atoms to form a mixture of distorted corner and edge-sharing FRb2Tl2 trigonal pyramids.

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Materials Data on Rb3Rh by Materials Project

Rb3Rh 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 Rh atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4Rh4 tetrahedra. All Rb–Rb bond lengths are 3.70 Å. All Rb–Rh bond lengths are 3.70 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight equivalent Rb and six equivalent Rh atoms. All Rb–Rh bond lengths are 4.27 Å. Rh is bonded in a body-centered cubic geometry to fourteen Rb atoms.

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Materials Data on Rb3Y by Materials Project

Rb3Y 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 Y atoms to form distorted RbRb8Y4 cuboctahedra that share corners with twelve equivalent RbRb8Y4 cuboctahedra, edges with eight equivalent YRb12 cuboctahedra, edges with sixteen RbRb8Y4 cuboctahedra, faces with four equivalent YRb12 cuboctahedra, and faces with fourteen RbRb8Y4 cuboctahedra. There are four shorter (4.45 Å) and four longer (4.59 Å) Rb–Rb bond lengths. All Rb–Y bond lengths are 4.59 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Y atoms to form distorted RbRb8Y4 cuboctahedra that share corners with four equivalent RbRb8Y4 cuboctahedra, corners with eight equivalent YRb12 cuboctahedra, edges with twenty-four RbRb8Y4 cuboctahedra, faces with six equivalent YRb12 cuboctahedra, and faces with twelve RbRb8Y4 cuboctahedra. All Rb–Y bond lengths are 4.45 Å. Y is bonded to twelve Rb atoms to form YRb12 cuboctahedra that share corners with four equivalent YRb12 cuboctahedra, corners with eight equivalent RbRb8Y4 cuboctahedra, edges with eight equivalent YRb12 cuboctahedra, edges with sixteen equivalent RbRb8Y4 cuboctahedra, faces with four equivalent YRb12 cuboctahedra, and faces with fourteen RbRb8Y4 cuboctahedra.

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Materials Data on Rb3Rh by Materials Project

Rb3Rh is alpha bismuth trifluoride 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 four equivalent Rb and four equivalent Rh atoms to form distorted RbRb4Rh4 tetrahedra that share corners with eight equivalent RbRb8Rh4 cuboctahedra, corners with eight equivalent RbRb4Rh4 tetrahedra, edges with four equivalent RbRb8Rh4 cuboctahedra, edges with twelve equivalent RbRb4Rh4 tetrahedra, and faces with six equivalent RbRb4Rh4 tetrahedra. All Rb–Rb bond lengths are 3.70 Å. All Rb–Rh bond lengths are 3.70 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Rh atoms to form distorted RbRb8Rh4 cuboctahedra that share corners with four equivalent RbRb8Rh4 cuboctahedra, corners with sixteen equivalent RbRb4Rh4 tetrahedra, edges with eight equivalent RbRb8Rh4 cuboctahedra, edges with eight equivalent RbRb4Rh4 tetrahedra, and faces with four equivalent RbRb8Rh4 cuboctahedra. All Rb–Rh bond lengths are 4.21 Å. Rh is bonded in a distorted body-centered cubic geometry to twelve Rb atoms.

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Materials Data on Rb3Ta by Materials Project

Rb3Ta is alpha bismuth trifluoride 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 four equivalent Rb and four equivalent Ta atoms to form distorted RbRb4Ta4 cuboctahedra that share corners with eight equivalent TaRb12 cuboctahedra, corners with sixteen RbRb4Ta4 cuboctahedra, edges with four equivalent TaRb12 cuboctahedra, edges with sixteen RbRb4Ta4 cuboctahedra, and faces with six equivalent RbRb4Ta4 cuboctahedra. All Rb–Rb bond lengths are 4.19 Å. All Rb–Ta bond lengths are 4.19 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ta atoms to form RbRb8Ta4 cuboctahedra that share corners with eight equivalent TaRb12 cuboctahedra, corners with twenty RbRb4Ta4 cuboctahedra, edges with sixteen RbRb4Ta4 cuboctahedra, faces with four equivalent RbRb8Ta4 cuboctahedra, and faces with six equivalent TaRb12 cuboctahedra. All Rb–Ta bond lengths are 4.32 Å. Ta is bonded to twelve Rb atoms to form TaRb12 cuboctahedra that share corners with four equivalent TaRb12 cuboctahedra, corners with twenty-four RbRb4Ta4 cuboctahedra, edges with eight equivalent RbRb4Ta4 cuboctahedra, edges with eight equivalent TaRb12 cuboctahedra, faces with four equivalent TaRb12 cuboctahedra, and faces with six equivalent RbRb8Ta4 cuboctahedra.

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Materials Data on Rb3Pm by Materials Project

Rb3Pm 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 Pm atoms to form RbRb8Pm4 cuboctahedra that share corners with twelve equivalent RbRb8Pm4 cuboctahedra, edges with eight equivalent RbRb8Pm4 cuboctahedra, edges with eight equivalent PmRb12 cuboctahedra, faces with four equivalent PmRb12 cuboctahedra, and faces with ten equivalent RbRb8Pm4 cuboctahedra. There are four shorter (4.35 Å) and four longer (4.66 Å) Rb–Rb bond lengths. All Rb–Pm bond lengths are 4.66 Å. In the second Rb site, Rb is bonded in a distorted square co-planar geometry to eight equivalent Rb and four equivalent Pm atoms. All Rb–Pm bond lengths are 4.35 Å. Pm is bonded to twelve Rb atoms to form PmRb12 cuboctahedra that share corners with four equivalent PmRb12 cuboctahedra, edges with eight equivalent PmRb12 cuboctahedra, edges with sixteen equivalent RbRb8Pm4 cuboctahedra, faces with four equivalent PmRb12 cuboctahedra, and faces with eight equivalent RbRb8Pm4 cuboctahedra.

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