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Results for “H-Mg-Rb”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbMgH3 by Materials Project

RbMgH3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve H1- atoms to form RbH12 cuboctahedra that share corners with twelve RbH12 cuboctahedra, faces with six equivalent RbH12 cuboctahedra, and faces with eight MgH6 octahedra. There are six shorter (2.97 Å) and six longer (2.98 Å) Rb–H bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve H1- atoms to form RbH12 cuboctahedra that share corners with nine RbH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with seven RbH12 cuboctahedra, and faces with seven MgH6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Rb–H bond distances ranging from 2.96–3.05 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with three equivalent RbH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with seven RbH12 cuboctahedra, and a faceface with one MgH6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.01 Å) and three longer (2.02 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent MgH6 octahedra and faces with eight RbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Mg–H bond lengths are 2.05 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Mg2+ atoms. In the second H1- site, H1- is bonded in a distorted linear geometry to four Rb1+ and two Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3MgH5 by Materials Project

Rb3MgH5 crystallizes in the tetragonal P4/ncc 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 H1- atoms. There are a spread of Rb–H bond distances ranging from 2.97–3.20 Å. In the second Rb1+ site, Rb1+ is bonded to six H1- atoms to form distorted RbH6 pentagonal pyramids that share corners with two equivalent RbH6 pentagonal pyramids, corners with four equivalent MgH4 tetrahedra, and edges with four equivalent RbH6 pentagonal pyramids. There are a spread of Rb–H bond distances ranging from 2.90–3.04 Å. Mg2+ is bonded to four equivalent H1- atoms to form MgH4 tetrahedra that share corners with eight equivalent RbH6 pentagonal pyramids. All Mg–H bond lengths are 1.86 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Rb1+ atoms to form distorted corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the second H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Mg3H10 by Materials Project

Rb4Mg3H10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Rb–H bond distances ranging from 2.88–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to seven H1- atoms. There are a spread of Rb–H bond distances ranging from 2.97–3.11 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form face-sharing MgH6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Mg–H bond length. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of face and corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–H bond distances ranging from 1.90–2.13 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to four Rb1+ and two Mg2+ atoms to form a mixture of distorted edge and corner-sharing HRb4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second H1- site, H1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a 2-coordinate geometry to four Rb1+ and two Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3MgH5 by Materials Project

Rb3MgH5 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.87–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.08 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.85 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MgH4 by Materials Project

Rb2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one H1- atom. The Rb–H bond length is 2.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Rb–H bond distances ranging from 2.87–3.14 Å. Mg2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Mg–H bond distances ranging from 1.84–1.86 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two Rb1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MgH4 by Materials Project

Rb2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a trigonal non-coplanar geometry to three H1- atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Rb–H bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to three H1- atoms. There are one shorter (2.65 Å) and two longer (2.80 Å) Rb–H bond lengths. Mg2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Mg–H bond distances ranging from 1.84–1.88 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 120 degrees geometry to one Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a 3-coordinate geometry to two Rb1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MgH4 by Materials Project

Rb2MgH4 crystallizes in the orthorhombic Pnma 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. There are two shorter (2.84 Å) and two longer (2.88 Å) Rb–H bond lengths. In the second Rb1+ site, Rb1+ is bonded to five H1- atoms to form RbH5 trigonal bipyramids that share corners with five equivalent MgH4 tetrahedra and corners with two equivalent RbH5 trigonal bipyramids. There are a spread of Rb–H bond distances ranging from 2.77–3.06 Å. Mg2+ is bonded to four H1- atoms to form MgH4 tetrahedra that share corners with five equivalent RbH5 trigonal bipyramids. There is two shorter (1.84 Å) and two longer (1.89 Å) Mg–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to one 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. In the third H1- site, H1- is bonded in a 4-coordinate geometry to three Rb1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MgH4 by Materials Project

Rb2MgH4 crystallizes in the orthorhombic Pnma 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 (1.88 Å) Mg–H bond length. There are three 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. In the third H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗