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DOE OSTI2020

Materials Data on RbNiO3 by Materials Project

RbNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Rb–O bond lengths are 2.87 Å. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.03 Å. O is bonded to four equivalent Rb and two equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing ORb4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on RbCdO3 by Materials Project

RbCdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent CdO6 octahedra. All Rb–O bond lengths are 3.16 Å. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.23 Å. O is bonded to four equivalent Rb and two equivalent Cd atoms to form a mixture of distorted face, edge, and corner-sharing ORb4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on RbCa3 by Materials Project

RbCa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent Ca atoms to form RbCa12 cuboctahedra that share corners with twelve equivalent RbCa12 cuboctahedra, edges with twenty-four equivalent CaRb4Ca8 cuboctahedra, faces with six equivalent RbCa12 cuboctahedra, and faces with twelve equivalent CaRb4Ca8 cuboctahedra. All Rb–Ca bond lengths are 4.12 Å. Ca is bonded to four equivalent Rb and eight equivalent Ca atoms to form CaRb4Ca8 cuboctahedra that share corners with twelve equivalent CaRb4Ca8 cuboctahedra, edges with eight equivalent RbCa12 cuboctahedra, edges with sixteen equivalent CaRb4Ca8 cuboctahedra, faces with four equivalent RbCa12 cuboctahedra, and faces with fourteen equivalent CaRb4Ca8 cuboctahedra. All Ca–Ca bond lengths are 4.12 Å.

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Materials Data on RbBO3 by Materials Project

RbBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Rb–O bond lengths are 2.61 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.85 Å. O is bonded to four equivalent Rb and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing ORb4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on RbDyO3 by Materials Project

RbDyO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent DyO6 octahedra. All Rb–O bond lengths are 3.20 Å. Dy is bonded to six equivalent O atoms to form DyO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.26 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Dy atoms.

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Materials Data on RbBaO3 by Materials Project

RbBaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent BaO6 octahedra. All Rb–O bond lengths are 3.53 Å. Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.50 Å. O is bonded in a linear geometry to four equivalent Rb and two equivalent Ba atoms.

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Materials Data on RbBeO3 by Materials Project

RbBeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Rb–O bond lengths are 2.74 Å. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.94 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Be atoms.

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Materials Data on RbAcO3 by Materials Project

RbAcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent AcO6 octahedra. All Rb–O bond lengths are 3.28 Å. Ac is bonded to six equivalent O atoms to form AcO6 octahedra that share corners with six equivalent AcO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ac–O bond lengths are 2.32 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Ac atoms.

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Materials Data on RbTbO3 by Materials Project

RbTbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent TbO6 octahedra. All Rb–O bond lengths are 3.21 Å. Tb is bonded to six equivalent O atoms to form TbO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–O bond lengths are 2.27 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Tb atoms.

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Materials Data on RbTmO3 by Materials Project

RbTmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent TmO6 octahedra. All Rb–O bond lengths are 3.15 Å. Tm is bonded to six equivalent O atoms to form TmO6 octahedra that share corners with six equivalent TmO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–O bond lengths are 2.23 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Tm atoms.

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Materials Data on RbHg2 by Materials Project

RbHg2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve equivalent Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.80–4.12 Å. Hg is bonded in a 10-coordinate geometry to six equivalent Rb and four equivalent Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.18–3.39 Å.

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Materials Data on Rb2SCl6F by Materials Project

(Rb2SCl6)2F2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Rb2SCl6 framework. In the Rb2SCl6 framework, Rb is bonded to twelve equivalent Cl atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent SCl6 octahedra. All Rb–Cl bond lengths are 3.56 Å. S is bonded to six equivalent Cl atoms to form SCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All S–Cl bond lengths are 2.30 Å. Cl is bonded to four equivalent Rb and one S atom to form a mixture of distorted face, edge, and corner-sharing ClRb4S square pyramids.

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Materials Data on Rb2NaPbF6 by Materials Project

Rb2NaPbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent F atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent PbF6 octahedra. All Rb–F bond lengths are 3.23 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent PbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.30 Å. Pb is bonded to six equivalent F atoms to form PbF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–F bond lengths are 2.26 Å. F is bonded in a distorted linear geometry to four equivalent Rb, one Na, and one Pb atom.

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Materials Data on RbTlBr3 by Materials Project

RbTlBr3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six equivalent Br atoms. There are three shorter (3.54 Å) and three longer (3.76 Å) Rb–Br bond lengths. Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are three shorter (2.95 Å) and three longer (2.99 Å) Tl–Br bond lengths. Br is bonded to two equivalent Rb and two equivalent Tl atoms to form a mixture of distorted edge and corner-sharing BrRb2Tl2 trigonal pyramids.

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Materials Data on Rb6Al2(Sb2O7)3 by Materials Project

Rb6Al2(Sb2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.28 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.26 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.97 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.95 Å) and one longer (2.00 Å) Sb–O bond length. In the third Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to three O2- atoms. All Sb–O bond lengths are 1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Sb5+, and one O2- atom. The O–O bond length is 2.98 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Al3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted hexagonal planar geometry to six O2- atoms. All O–O bond lengths are 2.98 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Al3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Sb5+, and one O2- atom.

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Materials Data on Rb6Al4(Sb2O7)3 by Materials Project

Rb6Al4(Sb2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.27 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.51 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.79 Å) Al–O bond length. There are three inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.97 Å) Sb–O bond length. In the second Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (1.98 Å) Sb–O bond length. In the third Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.96 Å) and one longer (2.01 Å) Sb–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Al3+, and one Sb4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Al3+, and one Sb4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+, one Al3+, and one Sb4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Al3+, and one Sb4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.

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Materials Data on Rb3Zn(BO2)5 by Materials Project

Rb3Zn(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.29 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.49 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Rb1+, one Zn2+, and one B3+ atom.

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Materials Data on Rb5Li6(BO2)11 by Materials Project

Li6Rb5B11O22 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.72 Å) and one longer (2.82 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.42 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, two Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, two Li1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Li1+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to three Rb1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, two Li1+, and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, two equivalent Li1+, and one B3+ atom.

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