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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaMgSi2 by Materials Project

MgLaSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Mg–Si bond lengths are 2.79 Å. La is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of La–Si bond distances ranging from 3.16–3.30 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. All Si–Mg bond lengths are 2.79 Å. All Si–La bond lengths are 3.24 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. All Si–Mg bond lengths are 2.79 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are two shorter (3.16 Å) and four longer (3.30 Å) Si–La bond lengths. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. All Si–La bond lengths are 3.24 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are two shorter (3.16 Å) and four longer (3.30 Å) Si–La bond lengths. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg6Si by Materials Project

Mg6LaSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and one Si atom. There are two shorter (3.03 Å) and two longer (3.06 Å) Mg–Mg bond lengths. The Mg–Si bond length is 2.94 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent La, and two equivalent Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.21 Å. Both Mg–La bond lengths are 3.32 Å. Both Mg–Si bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–La bond lengths are 3.30 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two equivalent Si atoms. Both Mg–Si bond lengths are 3.23 Å. La is bonded in a 2-coordinate geometry to six Mg and two equivalent Si atoms. Both La–Si bond lengths are 3.10 Å. Si is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(MgSi)2 by Materials Project

La(MgSi)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Mg–Si bond lengths are 2.78 Å. La is bonded to eight equivalent Si atoms to form a mixture of distorted face and edge-sharing LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.26 Å. Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. The Si–Si bond length is 2.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MgSi2 by Materials Project

MgLa2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 3.04 Å. La3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.14 Å) and four longer (3.18 Å) La–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent La3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Mg23Si by Materials Project

Mg23La6Si crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with four equivalent MgLa4Mg8 cuboctahedra, edges with two equivalent SiLa6 octahedra, and faces with eight equivalent MgLa4Mg8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.19 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.71 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent La atoms. There are three shorter (3.21 Å) and three longer (3.43 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.51 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to seven Mg and three equivalent La atoms. All Mg–La bond lengths are 3.56 Å. La is bonded in a distorted single-bond geometry to twelve Mg and one Si atom. The La–Si bond length is 3.04 Å. Si is bonded to six equivalent La atoms to form SiLa6 octahedra that share edges with twelve equivalent MgLa4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗