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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2MgH6 by Materials Project

Ba2MgH6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with six equivalent BaH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with eight equivalent BaH12 cuboctahedra, and faces with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ba–H bond distances ranging from 2.75–2.87 Å. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent BaH12 cuboctahedra and faces with six equivalent BaH12 cuboctahedra. All Mg–H bond lengths are 1.98 Å. H1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMgH4 by Materials Project

BaMgH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.01 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–H bond distances ranging from 1.89–2.11 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Mg2+ atoms. 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 Ba6Mg7H26 by Materials Project

Ba6Mg7H26 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve H1- atoms. There are a spread of Ba–H bond distances ranging from 2.64–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve H1- atoms to form distorted BaH12 cuboctahedra that share corners with two equivalent BaH12 cuboctahedra, a faceface with one BaH12 cuboctahedra, and faces with six MgH6 octahedra. There are a spread of Ba–H bond distances ranging from 2.64–2.94 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted MgH6 octahedra that share corners with three MgH6 octahedra and faces with two equivalent BaH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–49°. There are a spread of Mg–H bond distances ranging from 1.95–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with four MgH6 octahedra and faces with two equivalent BaH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Mg–H bond distances ranging from 1.92–2.11 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 49–55°. There are a spread of Mg–H bond distances ranging from 1.95–1.97 Å. In the fourth Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six MgH6 octahedra and faces with four equivalent BaH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.94 Å) and four longer (2.00 Å) Mg–H bond length. There are seven inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four Ba2+ and two Mg2+ atoms. In the second H1- site, H1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Mg2+ atoms. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Mg2+ atom. In the fourth H1- site, H1- is bonded in an L-shaped geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the fifth H1- site, H1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the sixth H1- site, H1- is bonded in a 1-coordinate geometry to four Ba2+ and two Mg2+ atoms. In the seventh H1- site, H1- is bonded to three Ba2+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing HBa3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Mg3H10 by Materials Project

Ba2Mg3H10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to thirteen H1- atoms. There are a spread of Ba–H bond distances ranging from 2.63–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve H1- atoms to form distorted BaH12 cuboctahedra that share corners with four equivalent BaH12 cuboctahedra, corners with two equivalent MgH6 octahedra, an edgeedge with one BaH12 cuboctahedra, edges with two equivalent MgH6 octahedra, and faces with five MgH6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ba–H bond distances ranging from 2.69–2.96 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted MgH6 octahedra that share corners with two equivalent BaH12 cuboctahedra, corners with three MgH6 octahedra, an edgeedge with one MgH6 octahedra, and faces with two equivalent BaH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–50°. There are a spread of Mg–H bond distances ranging from 1.90–2.18 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 BaH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Mg–H bond distances ranging from 1.92–2.04 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with four MgH6 octahedra, edges with two equivalent BaH12 cuboctahedra, and edges with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mg–H bond distances ranging from 1.93–1.98 Å. There are eight inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four Ba2+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted L-shaped geometry to two Ba2+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mg2+ atoms. In the fifth H1- site, H1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Mg2+ atoms. In the sixth H1- site, H1- is bonded in a 4-coordinate geometry to three Ba2+ and one Mg2+ atom. In the seventh H1- site, H1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the eighth H1- site, H1- is bonded in a 2-coordinate geometry to three Ba2+ and two Mg2+ atoms.

36 MATERIALS SCIENCE↗