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DOE OSTI2020

Materials Data on La5Mg by Materials Project

MgLa5 crystallizes in the monoclinic Cm 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 3.40–3.90 Å. There are five inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent Mg and five La atoms. There are a spread of La–La bond distances ranging from 3.49–3.77 Å. In the second La site, La is bonded in a 12-coordinate geometry to three equivalent Mg and three La atoms. There are one shorter (3.67 Å) and two longer (3.68 Å) La–La bond lengths. In the third La site, La is bonded in a 11-coordinate geometry to two equivalent Mg and five La atoms. There are a spread of La–La bond distances ranging from 3.59–3.79 Å. In the fourth La site, La is bonded to one Mg and eleven La atoms to form LaLa11Mg cuboctahedra that share corners with six equivalent LaLa11Mg cuboctahedra, edges with six equivalent LaLa10Mg2 cuboctahedra, and faces with five LaLa11Mg cuboctahedra. There are two shorter (3.64 Å) and two longer (3.80 Å) La–La bond lengths. In the fifth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with six equivalent LaLa10Mg2 cuboctahedra, edges with six equivalent LaLa11Mg cuboctahedra, and faces with five LaLa11Mg cuboctahedra. Both La–La bond lengths are 3.80 Å.

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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.

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Materials Data on LaMg3 by Materials Project

LaMg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent La atoms. There are four shorter (3.27 Å) and two longer (3.35 Å) Mg–Mg bond lengths. There are two shorter (3.35 Å) and two longer (3.47 Å) Mg–La bond lengths. La is bonded to twelve equivalent Mg atoms to form a mixture of corner and face-sharing LaMg12 cuboctahedra.

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Materials Data on LaMg3 by Materials Project

LaMg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to eight equivalent Mg and six equivalent La atoms. All Mg–Mg bond lengths are 3.24 Å. There are two shorter (3.64 Å) and four longer (3.80 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent La atoms. All Mg–La bond lengths are 3.24 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

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Materials Data on LaMg by Materials Project

MgLa is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent La atoms. There are a spread of Mg–La bond distances ranging from 3.41–3.54 Å. La is bonded in a 8-coordinate geometry to eight equivalent Mg atoms.

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Materials Data on LaMg12 by Materials Project

LaMg12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form a mixture of distorted edge, face, and corner-sharing MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.17 Å. Both Mg–La bond lengths are 3.95 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.30 Å. Both Mg–La bond lengths are 3.73 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one La atom. The Mg–Mg bond length is 3.05 Å. The Mg–La bond length is 3.65 Å. La is bonded in a 12-coordinate geometry to twenty Mg atoms.

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Materials Data on LaMg by Materials Project

MgLa crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight La atoms to form distorted MgLa8 cuboctahedra that share corners with two equivalent MgLa8 cuboctahedra, corners with fourteen LaLa5Mg7 cuboctahedra, edges with six equivalent MgLa8 cuboctahedra, edges with six LaLa5Mg7 cuboctahedra, and faces with four equivalent LaLa5Mg7 cuboctahedra. There are a spread of Mg–La bond distances ranging from 3.45–3.57 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven La atoms. There are a spread of Mg–La bond distances ranging from 3.44–3.60 Å. There are two inequivalent La sites. In the first La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with five equivalent MgLa8 cuboctahedra, corners with twelve equivalent LaLa5Mg7 cuboctahedra, an edgeedge with one MgLa8 cuboctahedra, edges with ten LaLa5Mg7 cuboctahedra, faces with two equivalent MgLa8 cuboctahedra, and faces with eight LaLa5Mg7 cuboctahedra. There are a spread of La–La bond distances ranging from 3.39–3.57 Å. In the second La site, La is bonded to eight Mg and four equivalent La atoms to form distorted LaLa4Mg8 cuboctahedra that share corners with four equivalent MgLa8 cuboctahedra, corners with six equivalent LaLa4Mg8 cuboctahedra, edges with four equivalent MgLa8 cuboctahedra, edges with fourteen LaLa5Mg7 cuboctahedra, and faces with eight equivalent LaLa5Mg7 cuboctahedra.

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Materials Data on La4Mg by Materials Project

MgLa4 is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight MgLa4 clusters. Mg is bonded in a tetrahedral geometry to four equivalent La atoms. All Mg–La bond lengths are 2.99 Å. La is bonded in a distorted single-bond geometry to one Mg atom.

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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.

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Materials Data on LaMg3 by Materials Project

LaMg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with twelve equivalent MgLa4Mg8 cuboctahedra, edges with eight equivalent LaMg12 cuboctahedra, edges with sixteen equivalent MgLa4Mg8 cuboctahedra, faces with four equivalent LaMg12 cuboctahedra, and faces with fourteen equivalent MgLa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.41 Å. All Mg–La bond lengths are 3.41 Å. La is bonded to twelve equivalent Mg atoms to form LaMg12 cuboctahedra that share corners with twelve equivalent LaMg12 cuboctahedra, edges with twenty-four equivalent MgLa4Mg8 cuboctahedra, faces with six equivalent LaMg12 cuboctahedra, and faces with twelve equivalent MgLa4Mg8 cuboctahedra.

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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.

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Materials Data on LaMg2 by Materials Project

Mg2La crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent La atoms to form MgLa5Mg7 cuboctahedra that share corners with six equivalent MgLa5Mg7 cuboctahedra, corners with six equivalent LaLa3Mg9 cuboctahedra, edges with five equivalent LaLa3Mg9 cuboctahedra, edges with six equivalent MgLa5Mg7 cuboctahedra, faces with five equivalent MgLa5Mg7 cuboctahedra, and faces with eight equivalent LaLa3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.35 Å. There are a spread of Mg–La bond distances ranging from 3.52–3.66 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg and four equivalent La atoms. There are two shorter (3.17 Å) and two longer (3.35 Å) Mg–Mg bond lengths. There are two shorter (3.43 Å) and two longer (3.49 Å) Mg–La bond lengths. La is bonded to nine Mg and three equivalent La atoms to form LaLa3Mg9 cuboctahedra that share corners with six equivalent MgLa5Mg7 cuboctahedra, corners with six equivalent LaLa3Mg9 cuboctahedra, edges with four equivalent LaLa3Mg9 cuboctahedra, edges with five equivalent MgLa5Mg7 cuboctahedra, faces with six equivalent LaLa3Mg9 cuboctahedra, and faces with eight equivalent MgLa5Mg7 cuboctahedra. There are one shorter (3.27 Å) and two longer (3.35 Å) La–La bond lengths.

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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.

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Materials Data on LaMg2 by Materials Project

Mg2La crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent La atoms to form distorted MgLa5Mg7 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, corners with twelve equivalent MgLa5Mg7 cuboctahedra, edges with four equivalent LaLa2Mg10 cuboctahedra, edges with fourteen equivalent MgLa5Mg7 cuboctahedra, faces with eight equivalent LaLa2Mg10 cuboctahedra, and faces with twelve equivalent MgLa5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.37–3.50 Å. There are a spread of Mg–La bond distances ranging from 3.36–3.53 Å. La is bonded to ten equivalent Mg and two equivalent La atoms to form LaLa2Mg10 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, corners with twelve equivalent MgLa5Mg7 cuboctahedra, edges with eight equivalent MgLa5Mg7 cuboctahedra, edges with ten equivalent LaLa2Mg10 cuboctahedra, faces with four equivalent LaLa2Mg10 cuboctahedra, and faces with sixteen equivalent MgLa5Mg7 cuboctahedra. Both La–La bond lengths are 3.38 Å.

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Materials Data on LaMg by Materials Project

MgLa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Mg and eight La atoms to form distorted MgLa8Mg4 cuboctahedra that share corners with eighteen LaLa5Mg7 cuboctahedra, edges with four equivalent LaLa4Mg8 cuboctahedra, edges with six equivalent MgLa8Mg4 cuboctahedra, faces with two equivalent MgLa8Mg4 cuboctahedra, and faces with ten LaLa5Mg7 cuboctahedra. All Mg–Mg bond lengths are 3.48 Å. There are a spread of Mg–La bond distances ranging from 3.38–3.63 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and seven La atoms. There are a spread of Mg–La bond distances ranging from 3.38–3.65 Å. There are three inequivalent La sites. In the first La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with nine equivalent MgLa8Mg4 cuboctahedra, corners with nine equivalent LaLa5Mg7 cuboctahedra, edges with ten LaLa5Mg7 cuboctahedra, faces with three equivalent MgLa8Mg4 cuboctahedra, and faces with nine LaLa5Mg7 cuboctahedra. There are a spread of La–La bond distances ranging from 3.41–3.78 Å. In the second La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with nine equivalent MgLa8Mg4 cuboctahedra, corners with nine equivalent LaLa5Mg7 cuboctahedra, edges with ten LaLa5Mg7 cuboctahedra, faces with three equivalent MgLa8Mg4 cuboctahedra, and faces with nine LaLa5Mg7 cuboctahedra. Both La–La bond lengths are 3.62 Å. In the third La site, La is bonded to eight Mg and four La atoms to form distorted LaLa4Mg8 cuboctahedra that share edges with four equivalent MgLa8Mg4 cuboctahedra, edges with fourteen LaLa5Mg7 cuboctahedra, faces with four equivalent MgLa8Mg4 cuboctahedra, and faces with ten LaLa5Mg7 cuboctahedra.

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Materials Data on La5Mg by Materials Project

MgLa5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten La atoms. There are a spread of Mg–La bond distances ranging from 3.51–3.65 Å. There are five inequivalent La sites. In the first La site, La is bonded to twelve La atoms to form LaLa12 cuboctahedra that share corners with eighteen LaLa12 cuboctahedra, edges with ten LaLa10Mg2 cuboctahedra, and faces with eighteen LaLa12 cuboctahedra. There are a spread of La–La bond distances ranging from 3.65–3.83 Å. In the second La site, La is bonded to four equivalent Mg and eight La atoms to form a mixture of distorted corner, edge, and face-sharing LaLa8Mg4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.53–3.73 Å. In the third La site, La is bonded to two equivalent Mg and ten La atoms to form a mixture of corner, edge, and face-sharing LaLa10Mg2 cuboctahedra. There are four shorter (3.62 Å) and two longer (3.73 Å) La–La bond lengths. In the fourth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with twelve LaLa10Mg2 cuboctahedra, edges with fifteen LaLa12 cuboctahedra, and faces with eighteen LaLa12 cuboctahedra. There are two shorter (3.73 Å) and two longer (3.84 Å) La–La bond lengths. In the fifth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with twelve LaLa10Mg2 cuboctahedra, edges with fifteen LaLa8Mg4 cuboctahedra, and faces with eighteen LaLa12 cuboctahedra. Both La–La bond lengths are 3.73 Å.

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Materials Data on LaMg2 by Materials Project

Mg2La crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent La atoms to form distorted MgLa5Mg7 cuboctahedra that share corners with nine equivalent MgLa5Mg7 cuboctahedra, corners with nine equivalent LaLa2Mg10 cuboctahedra, edges with four equivalent LaLa2Mg10 cuboctahedra, edges with fourteen equivalent MgLa5Mg7 cuboctahedra, faces with seven equivalent LaLa2Mg10 cuboctahedra, and faces with thirteen equivalent MgLa5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.37–3.46 Å. There are a spread of Mg–La bond distances ranging from 3.36–3.60 Å. La is bonded to ten equivalent Mg and two equivalent La atoms to form distorted LaLa2Mg10 cuboctahedra that share corners with eighteen equivalent MgLa5Mg7 cuboctahedra, edges with eight equivalent MgLa5Mg7 cuboctahedra, edges with ten equivalent LaLa2Mg10 cuboctahedra, faces with six equivalent LaLa2Mg10 cuboctahedra, and faces with fourteen equivalent MgLa5Mg7 cuboctahedra. Both La–La bond lengths are 3.53 Å.

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Materials Data on LaMg by Materials Project

MgLa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and five La atoms. There are a spread of Mg–Mg bond distances ranging from 3.26–3.48 Å. There are a spread of Mg–La bond distances ranging from 3.43–3.63 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to four Mg and six La atoms. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–La bond distances ranging from 3.50–4.09 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and five La atoms. There are a spread of Mg–La bond distances ranging from 3.39–3.74 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to five Mg and seven La atoms. There are a spread of La–La bond distances ranging from 3.46–3.65 Å. In the second La site, La is bonded to five Mg and seven La atoms to form distorted LaLa7Mg5 cuboctahedra that share corners with six equivalent LaLa7Mg5 cuboctahedra, edges with six equivalent LaLa6Mg6 cuboctahedra, and faces with five LaLa7Mg5 cuboctahedra. There are two shorter (3.58 Å) and two longer (3.65 Å) La–La bond lengths. In the third La site, La is bonded to six Mg and six La atoms to form distorted LaLa6Mg6 cuboctahedra that share corners with six equivalent LaLa6Mg6 cuboctahedra, edges with six equivalent LaLa7Mg5 cuboctahedra, and faces with five LaLa7Mg5 cuboctahedra. Both La–La bond lengths are 3.65 Å.

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