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Materials Data on La2(GaNi)5 by Materials Project

La2(NiGa)5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to eight Ni and five Ga atoms. There are a spread of La–Ni bond distances ranging from 3.07–3.27 Å. There are one shorter (3.22 Å) and four longer (3.40 Å) La–Ga bond lengths. In the second La site, La is bonded in a 1-coordinate geometry to seven Ni and six Ga atoms. There are a spread of La–Ni bond distances ranging from 3.01–3.22 Å. There are two shorter (3.15 Å) and four longer (3.35 Å) La–Ga bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three La, two equivalent Ni, and six Ga atoms. Both Ni–Ni bond lengths are 2.47 Å. There are four shorter (2.56 Å) and two longer (2.87 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three La and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.57 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to three La, one Ni, and four equivalent Ga atoms. There are two shorter (2.42 Å) and two longer (2.54 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two La, five Ni, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.65 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three La, four Ni, and four equivalent Ga atoms.

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Materials Data on La2Al7Cu by Materials Project

La2CuAl7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All La–Cu bond lengths are 3.34 Å. There are a spread of La–Al bond distances ranging from 3.25–3.46 Å. In the second La site, La is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.31–3.57 Å. Cu is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.44 Å) and four longer (2.53 Å) Cu–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four La, two equivalent Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded to four La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.65–3.06 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. The Al–Al bond length is 2.56 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. In the fifth Al site, Al is bonded in a distorted single-bond geometry to four equivalent La, one Cu, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La4Ti2Se5O4 by Materials Project

La4Ti2O4Se5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two La4Ti2O4Se5 sheets oriented in the (0, 1, 0) direction. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to four Se2- and three O2- atoms. There are two shorter (3.08 Å) and two longer (3.34 Å) La–Se bond lengths. There are two shorter (2.41 Å) and one longer (2.50 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to four Se2- and three O2- atoms. There are two shorter (3.10 Å) and two longer (3.34 Å) La–Se bond lengths. There are two shorter (2.40 Å) and one longer (2.48 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four Se2- and two equivalent O2- atoms. There are two shorter (3.13 Å) and two longer (3.23 Å) La–Se bond lengths. Both La–O bond lengths are 2.27 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.44 Å) and two longer (2.47 Å) La–O bond lengths. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.42 Å) and two longer (2.45 Å) La–O bond lengths. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. All La–Se bond lengths are 3.18 Å. There are two shorter (2.36 Å) and two longer (2.50 Å) La–O bond lengths. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are three shorter (3.15 Å) and two longer (3.33 Å) La–Se bond lengths. There are two shorter (2.44 Å) and one longer (2.49 Å) La–O bond lengths. In the eighth La3+ site, La3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are three shorter (3.15 Å) and two longer (3.34 Å) La–Se bond lengths. There are two shorter (2.44 Å) and one longer (2.48 Å) La–O bond lengths. There are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a 6-coordinate geometry to four Se2- and two O2- atoms. There are two shorter (2.65 Å) and two longer (2.84 Å) Ti–Se bond lengths. There is one shorter (1.94 Å) and one longer (1.99 Å) Ti–O bond length. In the second Ti3+ site, Ti3+ is bonded in a 6-coordinate geometry to four Se2- and two O2- atoms. There are two shorter (2.64 Å) and two longer (2.85 Å) Ti–Se bond lengths. There is one shorter (1.95 Å) and one longer (1.98 Å) Ti–O bond length. In the third Ti3+ site, Ti3+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.71 Å) and two longer (2.72 Å) Ti–Se bond lengths. There is one shorter (1.95 Å) and one longer (1.96 Å) Ti–O bond length. In the fourth Ti3+ site, Ti3+ is bonded to five Se2- and one O2- atom to form distorted edge-sharing TiSe5O octahedra. There are a spread of Ti–Se bond distances ranging from 2.59–2.67 Å. The Ti–O bond length is 1.89 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ti3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ti3+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti3+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ti3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ti3+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ti3+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ti3+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti3+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti3+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ti3+ atom to form a mixture of distorted edge and corner-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Ti3+ atom to form a mixture of distorted edge and corner-sharing OLa3Ti tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Ti3+ atom to form a mixture of distorted edge and corner-sharing OLa3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Ti3+ atom to form a mixture of distorted edge and corner-sharing OLa3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three La3+ and one Ti3+ atom to form distorted OLa3Ti tetrahedra that share corners with four OLa3Ti tetrahedra and edges with two equivalent OLa4 tetrahedra. In the sixth O2- site, O2- is bonded to three La3+ and one Ti3+ atom to form distorted OLa3Ti tetrahedra that share corners with four OLa3Ti tetrahedra and edges with two equivalent OLa4 tetrahedra. In the seventh O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra and edges with four OLa3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Ti3+ atom.

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Materials Data on La3(GeRh)4 by Materials Project

La3Rh4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Rh and six Ge atoms. There are a spread of La–Rh bond distances ranging from 3.20–3.44 Å. There are two shorter (3.22 Å) and four longer (3.29 Å) La–Ge bond lengths. In the second La site, La is bonded to four equivalent Rh and eight equivalent Ge atoms to form a mixture of edge and face-sharing LaGe8Rh4 cuboctahedra. All La–Rh bond lengths are 3.31 Å. All La–Ge bond lengths are 3.25 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are two shorter (2.50 Å) and one longer (2.51 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing RhLa4Ge4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six La, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Rh atoms.

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Materials Data on LaSn2Rh by Materials Project

LaRhSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Rh and ten Sn atoms. All La–Rh bond lengths are 3.45 Å. There are a spread of La–Sn bond distances ranging from 3.54–3.74 Å. In the second La site, La is bonded in a 8-coordinate geometry to six equivalent Rh and nine Sn atoms. There are four shorter (3.50 Å) and two longer (3.59 Å) La–Rh bond lengths. There are a spread of La–Sn bond distances ranging from 3.25–3.54 Å. Rh is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.66–2.82 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to five La, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.86 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six La, two equivalent Rh, and one Sn atom. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four La and three equivalent Rh atoms.

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Materials Data on La5Pb4 by Materials Project

La5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing LaPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of La–Pb bond distances ranging from 3.26–3.47 Å. In the second La site, La is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of La–Pb bond distances ranging from 3.36–4.10 Å. In the third La site, La is bonded to six Pb atoms to form a mixture of corner and face-sharing LaPb6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of La–Pb bond distances ranging from 3.33–3.50 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight La and one Pb atom. The Pb–Pb bond length is 3.21 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight La and one Pb atom. In the third Pb site, Pb is bonded in a 7-coordinate geometry to eight La atoms.

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Materials Data on La3(GePd)4 by Materials Project

La3Pd4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Pd and six Ge atoms. There are a spread of La–Pd bond distances ranging from 3.33–3.41 Å. There are two shorter (3.28 Å) and four longer (3.30 Å) La–Ge bond lengths. In the second La site, La is bonded to four equivalent Pd and eight equivalent Ge atoms to form a mixture of face and edge-sharing LaGe8Pd4 cuboctahedra. All La–Pd bond lengths are 3.25 Å. All La–Ge bond lengths are 3.32 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are two shorter (2.52 Å) and one longer (2.53 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. There are two shorter (2.52 Å) and two longer (2.60 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six La, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Pd atoms.

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Materials Data on La2Mg17 by Materials Project

La2Mg17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three La atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.31 Å. There are a spread of Mg–La bond distances ranging from 3.73–4.01 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to thirteen Mg and one La atom. There are a spread of Mg–Mg bond distances ranging from 3.03–3.46 Å. The Mg–La bond length is 3.57 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form a mixture of distorted face and corner-sharing MgLa2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. Both Mg–La bond lengths are 3.93 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two La atoms. There are one shorter (3.03 Å) and one longer (3.19 Å) Mg–Mg bond lengths. There are one shorter (3.60 Å) and one longer (3.67 Å) Mg–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to twenty Mg atoms. In the second La site, La is bonded in a 12-coordinate geometry to eighteen Mg atoms.

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Materials Data on La5Sn4 by Materials Project

La5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.33–4.03 Å. In the second La site, La is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of La–Sn bond distances ranging from 3.22–3.41 Å. In the third La site, La is bonded to six Sn atoms to form corner-sharing LaSn6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of La–Sn bond distances ranging from 3.31–3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 3.03 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to eight La atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom.

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Materials Data on Na(La2Se3)4 by Materials Project

Na(La2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to eight Se2- atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent LaSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.32 Å) Na–Se bond lengths. There are three inequivalent La+2.88+ sites. In the first La+2.88+ site, La+2.88+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.30 Å. In the second La+2.88+ site, La+2.88+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.23 Å. In the third La+2.88+ site, La+2.88+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.28 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six La+2.88+ atoms. In the second Se2- site, Se2- is bonded to one Na1+ and five La+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaLa5 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. In the third Se2- site, Se2- is bonded to one Na1+ and five La+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaLa5 octahedra. The corner-sharing octahedra tilt angles range from 15–50°.

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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.

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Materials Data on La4MgIr by Materials Project

MgLa4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–La bond distances ranging from 3.51–3.72 Å. There are three inequivalent La sites. In the first La site, La is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 3.66 Å. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ir atoms. Both La–Ir bond lengths are 2.96 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All La–Ir bond lengths are 2.96 Å. Ir is bonded in a 6-coordinate geometry to nine La atoms.

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Materials Data on La5(BN3)2 by Materials Project

La5(BN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La+2.40+ sites. In the first La+2.40+ site, La+2.40+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.49–2.82 Å. In the second La+2.40+ site, La+2.40+ is bonded to seven N3- atoms to form distorted LaN7 pentagonal bipyramids that share corners with two equivalent LaN6 octahedra, edges with three equivalent LaN6 octahedra, edges with two equivalent LaN7 pentagonal bipyramids, and faces with two equivalent LaN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of La–N bond distances ranging from 2.51–2.79 Å. In the third La+2.40+ site, La+2.40+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with four equivalent LaN7 pentagonal bipyramids, edges with two equivalent LaN6 octahedra, and edges with six equivalent LaN7 pentagonal bipyramids. There are two shorter (2.49 Å) and four longer (2.65 Å) La–N bond lengths. B3+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both B–N bond lengths are 1.48 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five La+2.40+ and one B3+ atom. In the second N3- site, N3- is bonded to six La+2.40+ atoms to form a mixture of edge and corner-sharing NLa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five La+2.40+ and one B3+ atom.

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Materials Data on La7Ni16 by Materials Project

La7Ni16 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to ten Ni atoms. There are a spread of La–Ni bond distances ranging from 2.82–3.34 Å. In the second La site, La is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of La–Ni bond distances ranging from 2.93–3.07 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve Ni atoms. There are four shorter (2.95 Å) and eight longer (2.98 Å) La–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to four La and six Ni atoms. There are one shorter (2.45 Å) and five longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five La and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.72 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to five La and six Ni atoms. The Ni–Ni bond length is 2.90 Å.

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Materials Data on La4MgRu by Materials Project

MgLa4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–La bond distances ranging from 3.50–3.72 Å. There are three inequivalent La sites. In the first La site, La is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ru atoms. Both La–Ru bond lengths are 3.64 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All La–Ru bond lengths are 2.99 Å. In the third La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ru atoms. Both La–Ru bond lengths are 2.88 Å. Ru is bonded in a 6-coordinate geometry to nine La atoms.

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Materials Data on La3Mg by Materials Project

MgLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve La atoms to form MgLa12 cuboctahedra that share corners with four equivalent MgLa12 cuboctahedra, corners with eight equivalent LaLa8Mg4 cuboctahedra, edges with eight equivalent MgLa12 cuboctahedra, edges with sixteen equivalent LaLa8Mg4 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with fourteen LaLa8Mg4 cuboctahedra. There are four shorter (3.56 Å) and eight longer (3.64 Å) Mg–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Mg and eight equivalent La atoms to form LaLa8Mg4 cuboctahedra that share corners with four equivalent LaLa8Mg4 cuboctahedra, corners with eight equivalent MgLa12 cuboctahedra, edges with twenty-four LaLa8Mg4 cuboctahedra, faces with six equivalent MgLa12 cuboctahedra, and faces with twelve LaLa8Mg4 cuboctahedra. All La–La bond lengths are 3.64 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 equivalent LaLa8Mg4 cuboctahedra, edges with eight equivalent MgLa12 cuboctahedra, edges with sixteen LaLa8Mg4 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with fourteen LaLa8Mg4 cuboctahedra. All La–La bond lengths are 3.56 Å.

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Materials Data on La5Mg by Materials Project

MgLa5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve La atoms to form MgLa12 cuboctahedra that share corners with eighteen equivalent LaLa9Mg3 cuboctahedra, edges with six equivalent MgLa12 cuboctahedra, edges with twelve equivalent LaLa10Mg2 cuboctahedra, faces with two equivalent MgLa12 cuboctahedra, and faces with eighteen LaLa9Mg3 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.67 Å) Mg–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with nine equivalent MgLa12 cuboctahedra, corners with nine equivalent LaLa9Mg3 cuboctahedra, edges with eighteen LaLa9Mg3 cuboctahedra, faces with three equivalent MgLa12 cuboctahedra, and faces with seventeen LaLa9Mg3 cuboctahedra. All La–La bond lengths are 3.67 Å. In the second La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen equivalent LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa9Mg3 cuboctahedra. There are two shorter (3.50 Å) and four longer (3.76 Å) La–La bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGa3Fe10C by Materials Project

LaFe10Ga3C crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. La is bonded in a distorted linear geometry to ten Fe, six Ga, and two equivalent C atoms. There are a spread of La–Fe bond distances ranging from 3.46–3.51 Å. There are a spread of La–Ga bond distances ranging from 3.38–3.43 Å. There are one shorter (2.88 Å) and one longer (2.89 Å) La–C bond lengths. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe, three Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.60 Å. There are two shorter (2.57 Å) and one longer (2.66 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe, three Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. There are a spread of Fe–Ga bond distances ranging from 2.55–2.67 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded to ten Fe and two equivalent Ga atoms to form FeGa2Fe10 cuboctahedra that share corners with four FeLa2Ga3Fe7 cuboctahedra, corners with four equivalent CLa2Fe4 octahedra, and faces with ten FeLa2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.49 Å. Both Fe–Ga bond lengths are 2.58 Å. In the fourth Fe site, Fe is bonded to eight Fe and four Ga atoms to form FeGa4Fe8 cuboctahedra that share corners with six FeLa2Ga4Fe6 cuboctahedra, corners with four equivalent CLa2Fe4 octahedra, and faces with ten FeLa2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 30°. There are two shorter (2.42 Å) and two longer (2.43 Å) Fe–Fe bond lengths. There are two shorter (2.58 Å) and two longer (2.59 Å) Fe–Ga bond lengths. In the fifth Fe site, Fe is bonded to two equivalent La, seven Fe, and three Ga atoms to form distorted FeLa2Ga3Fe7 cuboctahedra that share corners with ten FeGa2Fe10 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with four equivalent FeLa2Ga4Fe6 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with ten FeGa2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. There are one shorter (2.55 Å) and two longer (2.61 Å) Fe–Ga bond lengths. In the sixth Fe site, Fe is bonded to two equivalent La, six Fe, and four Ga atoms to form distorted FeLa2Ga4Fe6 cuboctahedra that share corners with ten FeGa4Fe8 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with six FeLa2Ga3Fe7 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with nine FeGa2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 75°. There are two shorter (2.57 Å) and one longer (2.60 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.51–2.59 Å. In the seventh Fe site, Fe is bonded to two equivalent La, seven Fe, and three Ga atoms to form distorted FeLa2Ga3Fe7 cuboctahedra that share corners with twelve FeGa2Fe10 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with four equivalent FeLa2Ga2Fe8 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with eight FeGa4Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 76°. There are one shorter (2.55 Å) and one longer (2.65 Å) Fe–Fe bond lengths. There are one shorter (2.52 Å) and two longer (2.60 Å) Fe–Ga bond lengths. In the eighth Fe site, Fe is bonded to two equivalent La, eight Fe, and two Ga atoms to form distorted FeLa2Ga2Fe8 cuboctahedra that share corners with ten FeGa4Fe8 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with four equivalent FeLa2Ga3Fe7 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with nine FeGa2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 76°. There are two shorter (2.59 Å) and one longer (2.65 Å) Fe–Fe bond lengths. There are one shorter (2.51 Å) and one longer (2.54 Å) Fe–Ga bond lengths. In the ninth Fe site, Fe is bonded to two equivalent La, nine Fe, and one Ga atom to form distorted FeLa2GaFe9 cuboctahedra that share corners with thirteen FeGa4Fe8 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with two equivalent FeLa2Ga4Fe6 cuboctahedra, faces with eleven FeGa4Fe8 cuboctahedra, and faces with two equivalent CLa2Fe4 octahedra. The corner-sharing octahedral tilt angles are 63°. The Fe–Ga bond length is 2.72 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La, nine Fe, and one Ga atom. The Ga–Ga bond length is 2.83 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La and ten Fe atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La, nine Fe, and one Ga atom. C is bonded to two equivalent La and four Fe atoms to form distorted CLa2Fe4 octahedra that share corners with fourteen FeGa2Fe10 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with eight FeLa2Ga2Fe8 cuboctahedra, and faces with two equivalent FeLa2GaFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗