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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaNi5H7 by Materials Project

LaNi5H7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La2+ is bonded to twelve H1- atoms to form LaH12 cuboctahedra that share corners with six equivalent LaH12 cuboctahedra, corners with six equivalent NiH4 tetrahedra, edges with nine NiH4 tetrahedra, and faces with two equivalent LaH12 cuboctahedra. There are a spread of La–H bond distances ranging from 2.55–2.69 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four H1- atoms to form NiH4 tetrahedra that share corners with two equivalent LaH12 cuboctahedra, corners with six NiH4 tetrahedra, and edges with two equivalent LaH12 cuboctahedra. There are a spread of Ni–H bond distances ranging from 1.62–1.66 Å. In the second Ni1+ site, Ni1+ is bonded to four H1- atoms to form NiH4 tetrahedra that share corners with six equivalent NiH4 tetrahedra and edges with three equivalent LaH12 cuboctahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Ni–H bond length. In the third Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three equivalent H1- atoms. All Ni–H bond lengths are 1.63 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 5-coordinate geometry to two equivalent La2+ and three Ni1+ atoms. In the second H1- site, H1- is bonded in a tetrahedral geometry to four Ni1+ atoms. In the third H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent La2+ and two equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNi5H6 by Materials Project

LaNi5H6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. La is bonded to twelve H atoms to form LaH12 cuboctahedra that share corners with six equivalent LaH12 cuboctahedra, corners with three equivalent NiH6 octahedra, faces with two equivalent LaH12 cuboctahedra, and faces with three equivalent NiH6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of La–H bond distances ranging from 2.54–2.77 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a trigonal non-coplanar geometry to three H atoms. There are a spread of Ni–H bond distances ranging from 1.63–1.65 Å. In the second Ni site, Ni is bonded to six H atoms to form distorted NiH6 octahedra that share corners with three equivalent LaH12 cuboctahedra and faces with three equivalent LaH12 cuboctahedra. There is three shorter (1.64 Å) and three longer (1.94 Å) Ni–H bond length. In the third Ni site, Ni is bonded in a trigonal non-coplanar geometry to three equivalent H atoms. All Ni–H bond lengths are 1.66 Å. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent La and three Ni atoms to form a mixture of distorted corner and edge-sharing HLa2Ni3 trigonal bipyramids. In the second H site, H is bonded in a 5-coordinate geometry to two equivalent La and three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNi5H6 by Materials Project

LaNi5H6 crystallizes in the hexagonal P6mm space group. The structure is two-dimensional and consists of one LaNi5H6 sheet oriented in the (0, 0, 1) direction. La is bonded in a 6-coordinate geometry to six equivalent H atoms. All La–H bond lengths are 2.55 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent H atoms. All Ni–H bond lengths are 1.71 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent H atoms. All Ni–H bond lengths are 1.66 Å. H is bonded in a 3-coordinate geometry to one La and three Ni atoms.

36 MATERIALS SCIENCE↗