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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.

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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.

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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.

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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.

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Materials Data on Rb3Y by Materials Project

Rb3Y 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 in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Y atoms. All Rb–Rb bond lengths are 4.42 Å. All Rb–Y bond lengths are 4.42 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Y is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Tl by Materials Project

Rb3Tl 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 Tl atoms to form a mixture of distorted face, edge, and corner-sharing RbRb4Tl4 tetrahedra. All Rb–Rb bond lengths are 4.25 Å. All Rb–Tl bond lengths are 4.25 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3V by Materials Project

Rb3V 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 V atoms to form a mixture of distorted corner, edge, and face-sharing RbRb4V4 tetrahedra. All Rb–Rb bond lengths are 4.21 Å. All Rb–V bond lengths are 4.21 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. V is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Tm by Materials Project

Rb3Tm 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 in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Tm atoms. All Rb–Rb bond lengths are 4.41 Å. All Rb–Tm bond lengths are 4.41 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Tm is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Th by Materials Project

Rb3Th 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 Th atoms to form a mixture of distorted face, edge, and corner-sharing RbRb4Th4 tetrahedra. All Rb–Rb bond lengths are 4.34 Å. All Rb–Th bond lengths are 4.34 Å. In the second Rb site, Rb is bonded in a distorted body-centered cubic geometry to eight equivalent Rb atoms. Th is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Sn by Materials Project

Rb3Sn 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 Sn atoms to form a mixture of distorted edge, corner, and face-sharing RbRb4Sn4 tetrahedra. All Rb–Rb bond lengths are 4.03 Å. All Rb–Sn bond lengths are 4.03 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Sm by Materials Project

Rb3Sm 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 in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Sm atoms. All Rb–Rb bond lengths are 4.44 Å. All Rb–Sm bond lengths are 4.44 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Sm is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Pr by Materials Project

Rb3Pr 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 in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Pr atoms. All Rb–Rb bond lengths are 4.47 Å. All Rb–Pr bond lengths are 4.47 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Pr is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Pb by Materials Project

Rb3Pb 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 Pb atoms to form a mixture of distorted corner, edge, and face-sharing RbRb4Pb4 tetrahedra. All Rb–Rb bond lengths are 4.11 Å. All Rb–Pb bond lengths are 4.11 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Nd by Materials Project

Rb3Nd 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 in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Nd atoms. All Rb–Rb bond lengths are 4.47 Å. All Rb–Nd bond lengths are 4.47 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Nd is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Na by Materials Project

Rb3Na 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 in a body-centered cubic geometry to four equivalent Rb and four equivalent Na atoms. All Rb–Rb bond lengths are 4.57 Å. All Rb–Na bond lengths are 4.57 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Na is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Mo by Materials Project

Rb3Mo 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 Mo atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4Mo4 tetrahedra. All Rb–Rb bond lengths are 4.23 Å. All Rb–Mo bond lengths are 4.23 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Mo is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Mn by Materials Project

Rb3Mn 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 eight Rb and four equivalent Mn atoms to form a mixture of distorted face, edge, and corner-sharing RbRb8Mn4 cuboctahedra. There are four shorter (4.38 Å) and four longer (4.53 Å) Rb–Rb bond lengths. All Rb–Mn bond lengths are 4.38 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Rb atoms. Mn is bonded in a 8-coordinate geometry to eight equivalent Rb atoms.

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DOE OSTI2020

Materials Data on Rb3Ge by Materials Project

Rb3Ge 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 Ge atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4Ge4 tetrahedra. All Rb–Rb bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.95 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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