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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2Mg by Materials Project

La2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one La2Mg sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 8-coordinate geometry to two equivalent Mg and six La atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–La bond distances ranging from 3.42–3.52 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the second La site, La is bonded in a 12-coordinate geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mg by Materials Project

La2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two La2Mg sheets oriented in the (1, 0, 0) direction. Mg is bonded in a distorted body-centered cubic geometry to eight La atoms. There are a spread of Mg–La bond distances ranging from 3.41–3.48 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second La site, La is bonded in a 12-coordinate geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mg by Materials Project

La2Mg is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten equivalent La atoms to form distorted MgLa10Mg2 cuboctahedra that share corners with eighteen equivalent LaLa7Mg5 cuboctahedra, edges with eight equivalent LaLa7Mg5 cuboctahedra, edges with ten equivalent MgLa10Mg2 cuboctahedra, faces with six equivalent MgLa10Mg2 cuboctahedra, and faces with fourteen equivalent LaLa7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.46 Å. There are a spread of Mg–La bond distances ranging from 3.46–3.78 Å. La is bonded to five equivalent Mg and seven equivalent La atoms to form distorted LaLa7Mg5 cuboctahedra that share corners with nine equivalent MgLa10Mg2 cuboctahedra, corners with nine equivalent LaLa7Mg5 cuboctahedra, edges with four equivalent MgLa10Mg2 cuboctahedra, edges with fourteen equivalent LaLa7Mg5 cuboctahedra, faces with seven equivalent MgLa10Mg2 cuboctahedra, and faces with thirteen equivalent LaLa7Mg5 cuboctahedra. There are a spread of La–La bond distances ranging from 3.35–3.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mg by Materials Project

La2Mg crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to nine La atoms. There are a spread of Mg–La bond distances ranging from 3.57–3.61 Å. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Mg and eight La atoms to form a mixture of edge, face, and corner-sharing LaLa8Mg4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.47–3.65 Å. In the second La site, La is bonded to six equivalent Mg and six equivalent La atoms to form LaLa6Mg6 cuboctahedra that share corners with six equivalent LaLa6Mg6 cuboctahedra, edges with eighteen LaLa8Mg4 cuboctahedra, and faces with twelve equivalent LaLa8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mg by Materials Project

La2Mg crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to ten La atoms to form distorted MgLa10 cuboctahedra that share corners with four equivalent MgLa10 cuboctahedra, corners with fourteen LaLa7Mg5 cuboctahedra, edges with six equivalent LaLa7Mg5 cuboctahedra, edges with ten equivalent MgLa10 cuboctahedra, faces with four equivalent MgLa10 cuboctahedra, and faces with fourteen LaLa7Mg5 cuboctahedra. There are a spread of Mg–La bond distances ranging from 3.53–3.61 Å. There are two inequivalent La sites. In the first La site, La is bonded to five equivalent Mg and seven La atoms to form LaLa7Mg5 cuboctahedra that share corners with seven equivalent MgLa10 cuboctahedra, corners with twelve equivalent LaLa7Mg5 cuboctahedra, edges with three equivalent MgLa10 cuboctahedra, edges with fourteen LaLa7Mg5 cuboctahedra, faces with seven equivalent MgLa10 cuboctahedra, and faces with twelve LaLa7Mg5 cuboctahedra. There are a spread of La–La bond distances ranging from 3.53–3.60 Å. In the second La site, La is bonded to five equivalent Mg and seven equivalent La atoms to form LaLa7Mg5 cuboctahedra that share corners with seven equivalent MgLa10 cuboctahedra, corners with twelve LaLa7Mg5 cuboctahedra, edges with three equivalent MgLa10 cuboctahedra, edges with fourteen LaLa7Mg5 cuboctahedra, faces with seven equivalent MgLa10 cuboctahedra, and faces with twelve equivalent LaLa7Mg5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mg by Materials Project

La2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten La atoms. There are a spread of Mg–La bond distances ranging from 3.55–3.59 Å. There are two inequivalent La sites. In the first La site, La is bonded to six equivalent Mg and six La atoms to form LaLa6Mg6 cuboctahedra that share corners with twelve LaLa6Mg6 cuboctahedra, edges with eleven equivalent LaLa8Mg4 cuboctahedra, and faces with fourteen LaLa6Mg6 cuboctahedra. There are a spread of La–La bond distances ranging from 3.54–3.65 Å. In the second La site, La is bonded to four equivalent Mg and eight La atoms to form LaLa8Mg4 cuboctahedra that share corners with twelve LaLa8Mg4 cuboctahedra, edges with fifteen LaLa6Mg6 cuboctahedra, and faces with twelve LaLa8Mg4 cuboctahedra. There are four shorter (3.53 Å) and two longer (3.65 Å) La–La bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mg(NiH4)2 by Materials Project

MgLa2(NiH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Mg–H bond distances ranging from 1.93–2.33 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.94–2.22 Å. There are four inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of La–H bond distances ranging from 2.31–2.73 Å. In the second La2+ site, La2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of La–H bond distances ranging from 2.37–2.97 Å. In the third La2+ site, La2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of La–H bond distances ranging from 2.31–2.68 Å. In the fourth La2+ site, La2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of La–H bond distances ranging from 2.37–3.02 Å. There are four inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four H1- atoms to form corner-sharing NiH4 tetrahedra. There are a spread of Ni–H bond distances ranging from 1.55–1.66 Å. In the second Ni1+ site, Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There are a spread of Ni–H bond distances ranging from 1.54–1.63 Å. In the third Ni1+ site, Ni1+ is bonded to four H1- atoms to form corner-sharing NiH4 tetrahedra. There are a spread of Ni–H bond distances ranging from 1.56–1.69 Å. In the fourth Ni1+ site, Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There are a spread of Ni–H bond distances ranging from 1.56–1.62 Å. There are sixteen inequivalent H1- sites. In the first H1- site, H1- is bonded to one Mg2+, two La2+, and one Ni1+ atom to form a mixture of distorted edge and corner-sharing HLa2MgNi tetrahedra. In the second H1- site, H1- is bonded to one Mg2+, two La2+, and one Ni1+ atom to form a mixture of distorted edge and corner-sharing HLa2MgNi tetrahedra. In the third H1- site, H1- is bonded in a 1-coordinate geometry to one Mg2+, three La2+, and one Ni1+ atom. In the fourth H1- site, H1- is bonded in a 2-coordinate geometry to three La2+ and two Ni1+ atoms. In the fifth H1- site, H1- is bonded to two equivalent Mg2+ and two La2+ atoms to form a mixture of edge and corner-sharing HLa2Mg2 tetrahedra. In the sixth H1- site, H1- is bonded to two equivalent Mg2+ and two La2+ atoms to form HLa2Mg2 tetrahedra that share corners with seven HLa2MgNi tetrahedra and edges with two HLa3Ni tetrahedra. In the seventh H1- site, H1- is bonded to two equivalent La2+ and two Ni1+ atoms to form a mixture of distorted edge and corner-sharing HLa2Ni2 tetrahedra. In the eighth H1- site, H1- is bonded to two La2+ and two Ni1+ atoms to form distorted corner-sharing HLa2Ni2 tetrahedra. In the ninth H1- site, H1- is bonded to one Mg2+, two La2+, and one Ni1+ atom to form a mixture of distorted edge and corner-sharing HLa2MgNi tetrahedra. In the tenth H1- site, H1- is bonded to one Mg2+, two La2+, and one Ni1+ atom to form a mixture of distorted edge and corner-sharing HLa2MgNi tetrahedra. In the eleventh H1- site, H1- is bonded to three La2+ and one Ni1+ atom to form distorted HLa3Ni tetrahedra that share corners with eleven HLa2MgNi tetrahedra and edges with two HLa3Ni tetrahedra. In the twelfth H1- site, H1- is bonded in a 2-coordinate geometry to one Mg2+, two La2+, and one Ni1+ atom. In the thirteenth H1- site, H1- is bonded to three La2+ and one Ni1+ atom to form a mixture of distorted edge and corner-sharing HLa3Ni tetrahedra. In the fourteenth H1- site, H1- is bonded to one Mg2+, two La2+, and one Ni1+ atom to form a mixture of distorted edge and corner-sharing HLa2MgNi tetrahedra. In the fifteenth H1- site, H1- is bonded in a distorted single-bond geometry to one Mg2+ and two La2+ atoms. In the sixteenth H1- site, H1- is bonded in a distorted single-bond geometry to one Mg2+, four La2+, and one Ni1+ atom.

36 MATERIALS SCIENCE↗