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DOE OSTI2020

Materials Data on Rb2U2O5 by Materials Project

Rb2U2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.08 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent RbO12 cuboctahedra, faces with four equivalent RbO12 cuboctahedra, and faces with eight equivalent UO5 square pyramids. There are four shorter (3.09 Å) and eight longer (3.22 Å) Rb–O bond lengths. U4+ is bonded to five O2- atoms to form UO5 square pyramids that share corners with five equivalent UO5 square pyramids and faces with four equivalent RbO12 cuboctahedra. There are one shorter (2.17 Å) and four longer (2.19 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent U4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent U4+ atoms.

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Materials Data on Rb3CO3F by Materials Project

Rb3CO3F crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to five equivalent O2- and two equivalent F1- atoms to form a mixture of distorted corner, edge, and face-sharing RbO5F2 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.93–3.32 Å. Both Rb–F bond lengths are 2.79 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Rb1+ and one C4+ atom. F1- is bonded to six equivalent Rb1+ atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedral tilt angles are 26°.

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Materials Data on RbTeAu by Materials Project

RbAuTe crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to four equivalent Au1+ and six equivalent Te2- atoms. All Rb–Au bond lengths are 3.70 Å. There are four shorter (3.99 Å) and two longer (4.04 Å) Rb–Te bond lengths. Au1+ is bonded in a 2-coordinate geometry to four equivalent Rb1+, two equivalent Au1+, and two equivalent Te2- atoms. Both Au–Au bond lengths are 3.00 Å. Both Au–Te bond lengths are 2.65 Å. Te2- is bonded in a 8-coordinate geometry to six equivalent Rb1+ and two equivalent Au1+ atoms.

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Materials Data on RbAuS by Materials Project

RbAuS crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to two equivalent Au1+ and five equivalent S2- atoms. Both Rb–Au bond lengths are 3.54 Å. There are a spread of Rb–S bond distances ranging from 3.41–3.87 Å. Au1+ is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. S2- is bonded to five equivalent Rb1+ and two equivalent Au1+ atoms to form a mixture of distorted edge and corner-sharing SRb5Au2 pentagonal bipyramids.

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Materials Data on RbS by Materials Project

RbS is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are four shorter (3.31 Å) and two longer (3.40 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are two shorter (3.40 Å) and four longer (3.52 Å) Rb–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to six Rb1+ and one S1- atom to form a mixture of distorted face, edge, and corner-sharing SRb6S pentagonal bipyramids. The S–S bond length is 2.13 Å. In the second S1- site, S1- is bonded to six Rb1+ and one S1- atom to form a mixture of distorted face, edge, and corner-sharing SRb6S pentagonal bipyramids. The S–S bond length is 2.14 Å.

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Materials Data on RbSe by Materials Project

RbSe is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are four shorter (3.47 Å) and two longer (3.54 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are two shorter (3.54 Å) and four longer (3.63 Å) Rb–Se bond lengths. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 7-coordinate geometry to six Rb1+ and one Se1- atom. The Se–Se bond length is 2.43 Å. In the second Se1- site, Se1- is bonded in a 7-coordinate geometry to six Rb1+ and one Se1- atom. The Se–Se bond length is 2.44 Å.

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Materials Data on RbTe by Materials Project

RbTe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Te1- atoms. There are two shorter (3.78 Å) and four longer (3.82 Å) Rb–Te bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Te1- atoms. There are four shorter (3.72 Å) and two longer (3.76 Å) Rb–Te bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 8-coordinate geometry to six Rb1+ and one Te1- atom. The Te–Te bond length is 2.84 Å. In the second Te1- site, Te1- is bonded in a 8-coordinate geometry to six Rb1+ and one Te1- atom. The Te–Te bond length is 2.82 Å.

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Materials Data on Rb2SnSe3 by Materials Project

Rb2SnSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Se2- atoms to form distorted RbSe6 octahedra that share corners with two equivalent RbSe6 octahedra, corners with five equivalent SnSe4 tetrahedra, edges with three equivalent RbSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Rb–Se bond distances ranging from 3.58–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–4.09 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with five equivalent RbSe6 octahedra, an edgeedge with one RbSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–89°. There are a spread of Sn–Se bond distances ranging from 2.50–2.65 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded to five Rb1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeRb5Sn octahedra. The corner-sharing octahedra tilt angles range from 5–64°. In the third Se2- site, Se2- is bonded to five Rb1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeRb5Sn octahedra. The corner-sharing octahedra tilt angles range from 5–64°.

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Materials Data on Rb3BAs2 by Materials Project

Rb3BAs2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Rb3BAs2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are two shorter (3.63 Å) and two longer (3.71 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.56 Å) and one longer (3.74 Å) Rb–As bond lengths. B3+ is bonded in a linear geometry to two equivalent As3- atoms. Both B–As bond lengths are 1.89 Å. As3- is bonded in a 1-coordinate geometry to four Rb1+ and one B3+ atom.

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Materials Data on Rb3BP2 by Materials Project

Rb3BP2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Rb3BP2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two equivalent P3- atoms. There are one shorter (3.47 Å) and one longer (3.67 Å) Rb–P bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are two shorter (3.57 Å) and two longer (3.63 Å) Rb–P bond lengths. B3+ is bonded in a linear geometry to two equivalent P3- atoms. Both B–P bond lengths are 1.78 Å. P3- is bonded in a 1-coordinate geometry to four Rb1+ and one B3+ atom.

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Materials Data on RbAuSe by Materials Project

RbAuSe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to two equivalent Au1+ and five equivalent Se2- atoms. Both Rb–Au bond lengths are 3.57 Å. There are a spread of Rb–Se bond distances ranging from 3.51–3.90 Å. Au1+ is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and two equivalent Se2- atoms. Both Au–Se bond lengths are 2.46 Å. Se2- is bonded to five equivalent Rb1+ and two equivalent Au1+ atoms to form a mixture of distorted edge and corner-sharing SeRb5Au2 pentagonal bipyramids.

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Materials Data on Rb2MgH4 by Materials Project

Rb2MgH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent H1- atoms. All Rb–H bond lengths are 2.88 Å. In the second Rb1+ site, Rb1+ is bonded to six H1- atoms to form distorted RbH6 pentagonal pyramids that share corners with four equivalent MgH4 tetrahedra, edges with two equivalent RbH6 pentagonal pyramids, and an edgeedge with one MgH4 tetrahedra. There are a spread of Rb–H bond distances ranging from 2.77–3.07 Å. Mg2+ is bonded to four H1- atoms to form MgH4 tetrahedra that share corners with four equivalent RbH6 pentagonal pyramids and an edgeedge with one RbH6 pentagonal pyramid. There is two shorter (1.84 Å) and two longer (1.89 Å) Mg–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to three Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mg2+ atom.

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Materials Data on Rb4NO by Materials Project

Rb4NO is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to two equivalent N2- and two equivalent O2- atoms to form a mixture of corner and edge-sharing RbN2O2 tetrahedra. Both Rb–N bond lengths are 3.06 Å. Both Rb–O bond lengths are 3.02 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.

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Materials Data on Rb2H2C2O5 by Materials Project

Rb2C2H2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (3.09 Å) and one longer (3.18 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.96–3.22 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms.

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Materials Data on Rb3Tc by Materials Project

Rb3Tc is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent Tc3- atoms to form a mixture of distorted corner and edge-sharing RbTc4 tetrahedra. All Rb–Tc bond lengths are 4.17 Å. In the second Rb1+ site, Rb1+ is bonded in a square co-planar geometry to four equivalent Tc3- atoms. All Rb–Tc bond lengths are 4.36 Å. Tc3- is bonded to twelve Rb1+ atoms to form a mixture of corner, edge, and face-sharing TcRb12 cuboctahedra.

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Materials Data on Rb2Bi2O5 by Materials Project

Rb2Bi2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.02 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent RbO12 cuboctahedra, faces with four equivalent RbO12 cuboctahedra, and faces with eight equivalent BiO5 square pyramids. There are four shorter (3.09 Å) and eight longer (3.28 Å) Rb–O bond lengths. Bi4+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with five equivalent BiO5 square pyramids and faces with four equivalent RbO12 cuboctahedra. There are one shorter (2.12 Å) and four longer (2.21 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded to four equivalent Rb1+ and two equivalent Bi4+ atoms to form a mixture of distorted edge and corner-sharing ORb4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on RbNa2Sb by Materials Project

Na2RbSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Na1+ and six equivalent Sb3- atoms. All Rb–Na bond lengths are 3.45 Å. All Rb–Sb bond lengths are 3.98 Å. Na1+ is bonded in a distorted body-centered cubic geometry to four equivalent Rb1+ and four equivalent Sb3- atoms. All Na–Sb bond lengths are 3.45 Å. Sb3- is bonded in a distorted body-centered cubic geometry to six equivalent Rb1+ and eight equivalent Na1+ atoms.

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Materials Data on K2RbSb by Materials Project

K2RbSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent K1+ and six equivalent Sb3- atoms. All Rb–K bond lengths are 3.75 Å. All Rb–Sb bond lengths are 4.33 Å. K1+ is bonded to four equivalent Rb1+ and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing KRb4Sb4 tetrahedra. All K–Sb bond lengths are 3.75 Å. Sb3- is bonded in a body-centered cubic geometry to six equivalent Rb1+ and eight equivalent K1+ atoms.

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