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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Eu(MgH3)2 by Materials Project

EuMg2H6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Mg–H bond distances ranging from 1.80–2.22 Å. Eu2+ is bonded to twelve H1- atoms to form a mixture of corner and face-sharing EuH12 cuboctahedra. There are eight shorter (2.52 Å) and four longer (2.65 Å) Eu–H bond lengths. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and two equivalent Eu2+ atoms. In the second H1- site, H1- is bonded to two equivalent Mg2+ and four equivalent Eu2+ atoms to form a mixture of corner and edge-sharing HEu4Mg2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third H1- site, H1- is bonded in a linear geometry to two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMgH4 by Materials Project

MgEuH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of Mg–H bond distances ranging from 1.89–2.04 Å. Eu2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Eu–H bond distances ranging from 2.36–2.67 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to one Mg2+ and three equivalent Eu2+ atoms. In the second H1- site, H1- is bonded to one Mg2+ and three equivalent Eu2+ atoms to form distorted corner-sharing HEu3Mg trigonal pyramids. In the third H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Eu2+ atom. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2MgH6 by Materials Project

Eu2MgH6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six equivalent EuH12 cuboctahedra and faces with six equivalent EuH12 cuboctahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Mg–H bond lengths. Eu2+ is bonded to twelve H1- atoms to form EuH12 cuboctahedra that share corners with six equivalent EuH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with eight equivalent EuH12 cuboctahedra, and faces with three equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Eu–H bond distances ranging from 2.58–2.86 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to one Mg2+ and four equivalent Eu2+ atoms. In the second H1- site, H1- is bonded in a 1-coordinate geometry to one Mg2+ and four equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu6Mg7H26 by Materials Project

Eu6Mg7H26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Mg–H bond distances ranging from 1.88–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Mg–H bond distances ranging from 1.88–2.00 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Mg–H bond distances ranging from 1.89–1.93 Å. In the fourth Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There is two shorter (1.90 Å) and four longer (1.94 Å) Mg–H bond length. There are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Eu–H bond distances ranging from 2.37–2.86 Å. In the second Eu2+ site, Eu2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Eu–H bond distances ranging from 2.46–2.78 Å. In the third Eu2+ site, Eu2+ is bonded in a 10-coordinate geometry to seven H1- atoms. There are a spread of Eu–H bond distances ranging from 2.35–2.48 Å. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to two Mg2+ and two Eu2+ atoms. In the second H1- site, H1- is bonded to two Mg2+ and two Eu2+ atoms to form a mixture of distorted edge and corner-sharing HEu2Mg2 tetrahedra. In the third H1- site, H1- is bonded in a 2-coordinate geometry to one Mg2+ and three Eu2+ atoms. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to one Mg2+ and three equivalent Eu2+ atoms. In the fifth H1- site, H1- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and one Eu2+ atom. In the sixth H1- site, H1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the seventh H1- site, H1- is bonded in a 1-coordinate geometry to two Mg2+ and one Eu2+ atom. In the eighth H1- site, H1- is bonded to one Mg2+ and three Eu2+ atoms to form distorted HEu3Mg tetrahedra that share corners with eight HEu2Mg2 tetrahedra and edges with four HEu3Mg tetrahedra. In the ninth H1- site, H1- is bonded to one Mg2+ and three Eu2+ atoms to form distorted HEu3Mg tetrahedra that share corners with eight HEu2Mg2 tetrahedra and edges with four HEu3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMg2H5 by Materials Project

Mg2EuH5 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one Mg2EuH5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five H atoms. There are four shorter (1.94 Å) and one longer (2.27 Å) Mg–H bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five H atoms. There are four shorter (1.95 Å) and one longer (2.27 Å) Mg–H bond lengths. Eu is bonded to twelve H atoms to form a mixture of corner and face-sharing EuH12 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.61 Å) Eu–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to two Mg and four equivalent Eu atoms to form HEu4Mg2 octahedra that share corners with four equivalent HEu4Mg2 octahedra, corners with sixteen equivalent HEu2Mg2 trigonal pyramids, edges with four equivalent HEu4Mg2 octahedra, and faces with eight equivalent HEu2Mg2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the second H site, H is bonded to two Mg and two equivalent Eu atoms to form distorted HEu2Mg2 trigonal pyramids that share corners with four equivalent HEu4Mg2 octahedra, corners with ten equivalent HEu2Mg2 trigonal pyramids, edges with five equivalent HEu2Mg2 trigonal pyramids, and faces with two equivalent HEu4Mg2 octahedra. The corner-sharing octahedral tilt angles are 58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Mg3H10 by Materials Project

Eu2Mg3H10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with four MgH6 octahedra, edges with two equivalent EuH12 cuboctahedra, and edges with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Mg–H bond distances ranging from 1.90–1.93 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with five MgH6 octahedra and faces with three equivalent EuH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are a spread of Mg–H bond distances ranging from 1.90–1.96 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with two equivalent EuH12 cuboctahedra, corners with three MgH6 octahedra, an edgeedge with one MgH6 octahedra, and faces with two equivalent EuH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of Mg–H bond distances ranging from 1.86–2.02 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to twelve H1- atoms to form distorted EuH12 cuboctahedra that share corners with four equivalent EuH12 cuboctahedra, corners with two equivalent MgH6 octahedra, an edgeedge with one EuH12 cuboctahedra, edges with two equivalent MgH6 octahedra, and faces with five MgH6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Eu–H bond distances ranging from 2.52–2.84 Å. In the second Eu2+ site, Eu2+ is bonded in a 12-coordinate geometry to twelve H1- atoms. There are a spread of Eu–H bond distances ranging from 2.42–2.90 Å. There are eight inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to one Mg2+ and four Eu2+ atoms. In the second H1- site, H1- is bonded in a linear geometry to two equivalent Mg2+ and four Eu2+ atoms. In the third H1- site, H1- is bonded to one Mg2+ and three Eu2+ atoms to form a mixture of distorted edge and corner-sharing HEu3Mg tetrahedra. In the fourth H1- site, H1- is bonded in a distorted linear geometry to two Mg2+ and three Eu2+ atoms. In the fifth H1- site, H1- is bonded in a distorted bent 120 degrees geometry to two Mg2+ and two Eu2+ atoms. In the sixth H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Eu2+ atoms. In the seventh H1- site, H1- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the eighth H1- site, H1- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and one Eu2+ atom.

36 MATERIALS SCIENCE↗