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DOE OSTI2020

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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Materials Data on RbNaB4H4O13 by Materials Project

(RbNaB4(HO3)4)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two oxygen molecules and one RbNaB4(HO3)4 framework. In the RbNaB4(HO3)4 framework, Rb is bonded in a 10-coordinate geometry to one H and nine O atoms. The Rb–H bond length is 3.04 Å. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. Na is bonded in a 4-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.51 Å. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one Na and two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two B and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Rb and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two B and one H atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Rb, one Na, one B, and one H atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one B, and one H atom. In the eighth O site, O is bonded in a water-like geometry to one Rb, one B, and one H atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Na, one B, and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Na atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom.

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Materials Data on RbMg6V by Materials Project

RbMg6V crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two equivalent Rb and twelve Mg atoms. Both Rb–Rb bond lengths are 3.29 Å. There are a spread of Rb–Mg bond distances ranging from 3.74–4.03 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of corner and face-sharing MgRb2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.38 Å. In the second Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of corner and face-sharing MgRb2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.38 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and two equivalent V atoms. Both Mg–V bond lengths are 2.84 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and two equivalent V atoms. Both Mg–Mg bond lengths are 3.38 Å. Both Mg–V bond lengths are 2.84 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and two equivalent V atoms. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–V bond lengths are 2.81 Å. In the sixth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of corner and face-sharing MgRb2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.32 Å. V is bonded in a body-centered cubic geometry to eight Mg atoms.

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Materials Data on KRb3 by Materials Project

Rb3K 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 K atoms. All Rb–Rb bond lengths are 4.83 Å. All Rb–K bond lengths are 4.83 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. K is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on RbCeSe2O13 by Materials Project

RbCeSe2O13 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 2.78–3.33 Å. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.64 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. 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 1.63–1.71 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Rb and one Ce atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Rb and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Se atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ce, and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one Ce atom. In the seventh O site, O is bonded in a single-bond geometry to one Rb and one Se atom. In the eighth O site, O is bonded in a single-bond geometry to one Ce atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Rb, one Ce, and one Se atom. In the tenth O site, O is bonded in a single-bond geometry to one Ce atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ce, and one Se atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ce atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Rb and one Se atom.

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