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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2AlNi9H by Materials Project

La2Ni9AlH crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La is bonded in a distorted single-bond geometry to twelve Ni and one H atom. There are a spread of La–Ni bond distances ranging from 2.83–3.16 Å. The La–H bond length is 2.35 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, eight Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.46–2.92 Å. The Ni–Al bond length is 2.50 Å. In the second Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, corners with four equivalent HLa2AlNi trigonal pyramids, edges with two equivalent NiLa4Ni8 cuboctahedra, and faces with eight NiLa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.51 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, eight Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. The Ni–Al bond length is 2.53 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four Ni and two equivalent Al atoms. There are one shorter (2.49 Å) and one longer (2.52 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, corners with four equivalent HLa2AlNi trigonal pyramids, edges with two equivalent NiLa4Ni8 cuboctahedra, and faces with eight NiLa4Ni8 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, corners with four equivalent HLa2AlNi trigonal pyramids, edges with two equivalent NiLa4Ni8 cuboctahedra, and faces with eight NiLa4Ni8 cuboctahedra. In the seventh Ni site, Ni is bonded in a distorted single-bond geometry to four Ni and one H atom. The Ni–H bond length is 1.62 Å. Al is bonded in a distorted single-bond geometry to six Ni and one H atom. The Al–H bond length is 1.90 Å. H is bonded to two equivalent La, one Ni, and one Al atom to form distorted HLa2AlNi trigonal pyramids that share corners with twelve NiLa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2AlNi9H2 by Materials Project

La2Ni9AlH2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted single-bond geometry to eight Ni and one H atom. There are a spread of La–Ni bond distances ranging from 2.87–3.20 Å. The La–H bond length is 2.38 Å. In the second La site, La is bonded in a 2-coordinate geometry to five Ni and two H atoms. There are a spread of La–Ni bond distances ranging from 2.89–3.17 Å. There are one shorter (2.35 Å) and one longer (2.36 Å) La–H bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, eight Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.44–2.98 Å. The Ni–Al bond length is 2.50 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, five Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.49–2.55 Å. The Ni–Al bond length is 2.44 Å. In the third Ni site, Ni is bonded in a single-bond geometry to five Ni and one H atom. There are two shorter (2.51 Å) and one longer (2.52 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.58 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, eight Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.48–2.54 Å. The Ni–Al bond length is 2.46 Å. In the fifth Ni site, Ni is bonded in a distorted single-bond geometry to three Ni, two equivalent Al, and one H atom. There are one shorter (2.51 Å) and one longer (2.52 Å) Ni–Al bond lengths. The Ni–H bond length is 1.62 Å. In the sixth Ni site, Ni is bonded in a single-bond geometry to five Ni and one H atom. There are one shorter (2.56 Å) and one longer (2.59 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.57 Å. In the seventh Ni site, Ni is bonded to four La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, a cornercorner with one HLaNi3 tetrahedra, edges with two equivalent NiLa4Ni8 cuboctahedra, edges with two HLa2Ni2 tetrahedra, and faces with two equivalent HLa2Ni2 tetrahedra. The Ni–Ni bond length is 2.51 Å. In the eighth Ni site, Ni is bonded in a distorted single-bond geometry to one Ni, one Al, and one H atom. The Ni–Al bond length is 2.53 Å. The Ni–H bond length is 1.66 Å. In the ninth Ni site, Ni is bonded in a distorted single-bond geometry to three Ni, two equivalent Al, and one H atom. There are one shorter (2.52 Å) and one longer (2.53 Å) Ni–Al bond lengths. The Ni–H bond length is 1.62 Å. Al is bonded in a 12-coordinate geometry to eight Ni atoms. There are two inequivalent H sites. In the first H site, H is bonded to two La and two Ni atoms to form HLa2Ni2 tetrahedra that share a cornercorner with one HLaNi3 tetrahedra, an edgeedge with one NiLa4Ni8 cuboctahedra, and faces with two equivalent NiLa4Ni8 cuboctahedra. In the second H site, H is bonded to one La and three Ni atoms to form distorted HLaNi3 tetrahedra that share a cornercorner with one NiLa4Ni8 cuboctahedra, a cornercorner with one HLa2Ni2 tetrahedra, and an edgeedge with one NiLa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Al(Ni3H4)3 by Materials Project

La2Al(Ni3H4)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to ten H atoms. There are a spread of La–H bond distances ranging from 2.46–2.66 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to one Al atom. The Ni–Al bond length is 2.42 Å. In the second Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There is two shorter (1.56 Å) and two longer (1.61 Å) Ni–H bond length. In the third Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four equivalent H atoms. All Ni–H bond lengths are 1.59 Å. In the fourth Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four H atoms. All Ni–H bond lengths are 1.56 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent H atoms. All Al–H bond lengths are 1.90 Å. There are four inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two equivalent Ni atoms. In the second H site, H is bonded in a distorted bent 120 degrees geometry to two equivalent La and two Ni atoms. In the third H site, H is bonded in a 2-coordinate geometry to two equivalent La and two equivalent Ni atoms. In the fourth H site, H is bonded to two equivalent La, one Ni, and one Al atom to form a mixture of distorted edge, face, and corner-sharing HLa2AlNi tetrahedra.

36 MATERIALS SCIENCE↗