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DOE OSTI2020

Materials Data on Rb3Dy by Materials Project

Rb3Dy 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 Dy atoms. All Rb–Rb bond lengths are 4.41 Å. All Rb–Dy 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. Dy is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Cd by Materials Project

Rb3Cd 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 8-coordinate geometry to four equivalent Rb and four equivalent Cd atoms. All Rb–Rb bond lengths are 4.33 Å. All Rb–Cd bond lengths are 4.33 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Ba by Materials Project

Rb3Ba 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 Ba atoms. All Rb–Rb bond lengths are 4.78 Å. All Rb–Ba bond lengths are 4.78 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Ba is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Co by Materials Project

Rb3Co 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 Co atoms to form a mixture of distorted edge, corner, and face-sharing RbRb4Co4 tetrahedra. All Rb–Rb bond lengths are 4.03 Å. All Rb–Co 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. Co is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Al by Materials Project

Rb3Al 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 8-coordinate geometry to four equivalent Rb and four equivalent Al atoms. All Rb–Rb bond lengths are 4.14 Å. All Rb–Al bond lengths are 4.14 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Pm by Materials Project

Rb3Pm 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 Pm atoms. All Rb–Rb bond lengths are 4.45 Å. All Rb–Pm bond lengths are 4.45 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Pm is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3(SO4)2 by Materials Project

Rb3(SO4)2 crystallizes in the monoclinic C2/c 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 2.93–3.24 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.15 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom.

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Materials Data on CsRb3 by Materials Project

CsRb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. All Cs–Rb bond lengths are 5.01 Å. There are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Rb atoms. All Rb–Rb bond lengths are 5.01 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 Rb3Sr by Materials Project

Rb3Sr 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 Sr atoms. All Rb–Rb bond lengths are 4.71 Å. All Rb–Sr bond lengths are 4.71 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Sr is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on RbOs2O9 by Materials Project

RbOs2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to fourteen O atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.58 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to five O atoms to form distorted corner-sharing OsO5 trigonal bipyramids. There are a spread of Os–O bond distances ranging from 1.74–2.21 Å. In the second Os site, Os is bonded to five O atoms to form distorted corner-sharing OsO5 trigonal bipyramids. There are a spread of Os–O bond distances ranging from 1.74–2.26 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the third O site, O is bonded in a single-bond geometry to one Rb and one Os atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb and two Os atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the eighth O site, O is bonded in a single-bond geometry to one Rb and one Os atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb and one Os atom.

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Materials Data on Rb3Tb by Materials Project

Rb3Tb 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 Tb atoms. All Rb–Rb bond lengths are 4.45 Å. All Rb–Tb bond lengths are 4.45 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Tb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb2Ta2P7O24 by Materials Project

Rb2Ta2P7O24 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 in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.21 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.17 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There is one shorter (1.49 Å) and three longer (1.57 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 TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three Rb and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the third O site, O is bonded in a linear geometry to one Ta and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the seventh O site, O is bonded in a single-bond geometry to three Rb and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the tenth O site, O is bonded in a linear geometry to one Ta and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom.

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Materials Data on RbHoS2O9 by Materials Project

RbHoS2O9 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 3.01–3.28 Å. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.44 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 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate 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 bent 150 degrees geometry to one Rb, one Ho, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Ho atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one Rb and one S atom.

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Materials Data on Rb2Fe2(PO4)3 by Materials Project

Rb2Fe2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine 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 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.32 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.03 Å) Fe–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to three Rb, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Fe, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Rb, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Rb, one Fe, and one P atom.

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Materials Data on RbTmN4O15 by Materials Project

RbTmN4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.53 Å. Tm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Tm–O bond distances ranging from 2.32–2.51 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb, one Tm, and one N atom. In the second O site, O is bonded in a 3-coordinate geometry to one Rb, one Tm, and one N atom. In the third O site, O is bonded in a single-bond geometry to one Rb and one N atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Rb, one Tm, and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Tm and one N atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one N atom. In the seventh O site, O is bonded in a water-like geometry to one Tm and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Tm and one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Tm and one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one N atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Rb, one Tm, and one N atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.33 Å) O–O bond length. In the fourteenth O site, O is bonded in a water-like geometry to one Tm and one O atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Rb and one O atom.

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Materials Data on Rb3(SeO4)2 by Materials Project

Rb3(SeO4)2 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 2.96–3.42 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 3.04–3.22 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one Se atom.

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Materials Data on Rb3Si by Materials Project

Rb3Si 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 Si atoms to form a mixture of distorted corner, edge, and face-sharing RbRb4Si4 tetrahedra. All Rb–Rb bond lengths are 3.89 Å. All Rb–Si bond lengths are 3.89 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Ta by Materials Project

Rb3Ta 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 Ta atoms to form a mixture of distorted corner, edge, and face-sharing RbRb4Ta4 tetrahedra. All Rb–Rb bond lengths are 4.08 Å. All Rb–Ta bond lengths are 4.08 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Ta is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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