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Materials Data on La3Mg by Materials Project

MgLa3 crystallizes in the orthorhombic Imm2 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 3.45–3.77 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 distorted edge, corner, and face-sharing LaLa8Mg4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.53–3.73 Å. In the second La site, La is bonded to three equivalent Mg and nine La atoms to form distorted LaLa9Mg3 cuboctahedra that share corners with eighteen equivalent LaLa9Mg3 cuboctahedra, edges with twelve LaLa8Mg4 cuboctahedra, and faces with fourteen LaLa8Mg4 cuboctahedra. There are four shorter (3.66 Å) and two longer (3.71 Å) La–La bond lengths.

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Materials Data on CaLa2(FeO3)3 by Materials Project

CaLa2(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.43–2.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the second O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two Fe atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two equivalent Fe atoms.

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Materials Data on La6Co13Bi by Materials Project

La6Co13Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to twelve Co and one Bi atom. There are a spread of La–Co bond distances ranging from 2.93–3.27 Å. The La–Bi bond length is 3.51 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Bi atoms. There are a spread of La–Co bond distances ranging from 2.87–3.34 Å. Both La–Bi bond lengths are 3.47 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three La and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.59 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to five La and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.62 Å. In the third Co site, Co is bonded to twelve Co atoms to form a mixture of corner and face-sharing CoCo12 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the fourth Co site, Co is bonded to two equivalent La and ten Co atoms to form a mixture of distorted corner and face-sharing CoLa2Co10 cuboctahedra. There are one shorter (2.54 Å) and two longer (2.56 Å) Co–Co bond lengths. Bi is bonded in a distorted q6 geometry to ten La atoms.

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Materials Data on La6Mn9Al5 by Materials Project

La6Mn9Al5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Mn and five Al atoms. The La–Mn bond length is 3.22 Å. There are a spread of La–Al bond distances ranging from 3.33–3.39 Å. In the second La site, La is bonded in a 1-coordinate geometry to eight Mn and five Al atoms. There are four shorter (3.11 Å) and four longer (3.31 Å) La–Mn bond lengths. There are four shorter (3.32 Å) and one longer (3.37 Å) La–Al bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to three La, six Mn, and three equivalent Al atoms to form distorted MnLa3Mn6Al3 cuboctahedra that share corners with seven equivalent MnLa3Mn6Al3 cuboctahedra, edges with four equivalent MnLa2Mn8Al2 cuboctahedra, and faces with fourteen MnLa3Mn6Al3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.57 Å. There are one shorter (2.58 Å) and two longer (2.66 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded to eight Mn and four equivalent Al atoms to form MnMn8Al4 cuboctahedra that share corners with four equivalent MnLa2Mn8Al2 cuboctahedra and faces with sixteen MnLa3Mn6Al3 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. All Mn–Al bond lengths are 2.61 Å. In the third Mn site, Mn is bonded to two equivalent La, eight Mn, and two equivalent Al atoms to form MnLa2Mn8Al2 cuboctahedra that share corners with four MnMn8Al4 cuboctahedra, edges with four equivalent MnLa3Mn6Al3 cuboctahedra, and faces with fifteen MnLa3Mn6Al3 cuboctahedra. There are one shorter (2.57 Å) and two longer (2.61 Å) Mn–Mn bond lengths. Both Mn–Al bond lengths are 2.64 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten La atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five La, six Mn, and one Al atom. The Al–Al bond length is 2.84 Å.

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Materials Data on La14Sb8CO7 by Materials Project

La14CSb8O7 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The La–C bond length is 2.37 Å. There are four shorter (3.31 Å) and one longer (3.64 Å) La–Sb bond lengths. In the second La3+ site, La3+ is bonded in a single-bond geometry to five Sb3- and one O2- atom. There are four shorter (3.35 Å) and one longer (3.41 Å) La–Sb bond lengths. The La–O bond length is 2.22 Å. In the third La3+ site, La3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are three shorter (3.33 Å) and two longer (3.34 Å) La–Sb bond lengths. The La–O bond length is 2.32 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to three Sb3- and four O2- atoms. There are one shorter (3.46 Å) and two longer (3.67 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.27–2.53 Å. In the fifth La3+ site, La3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of La–Sb bond distances ranging from 3.33–3.36 Å. The La–O bond length is 2.33 Å. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to one C4-, three Sb3-, and three O2- atoms. The La–C bond length is 2.66 Å. There are a spread of La–Sb bond distances ranging from 3.51–3.94 Å. There are a spread of La–O bond distances ranging from 2.39–2.49 Å. C4- is bonded to five La3+ atoms to form distorted CLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La3+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to eight La3+ atoms. In the third Sb3- site, Sb3- is bonded to five La3+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent SbLa7 pentagonal bipyramids, corners with four equivalent OLa4 tetrahedra, and a cornercorner with one CLa5 trigonal bipyramid. In the fourth Sb3- site, Sb3- is bonded to seven La3+ atoms to form distorted SbLa7 pentagonal bipyramids that share corners with four equivalent SbLa5 square pyramids, corners with two equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa7 pentagonal bipyramid, corners with two equivalent OLa4 tetrahedra, corners with two equivalent CLa5 trigonal bipyramids, and edges with two equivalent OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four OLa4 tetrahedra, an edgeedge with one SbLa7 pentagonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one CLa5 trigonal bipyramid.

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Materials Data on La6InCo13 by Materials Project

La6Co13In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent In atoms. There are a spread of La–Co bond distances ranging from 2.89–3.33 Å. Both La–In bond lengths are 3.44 Å. In the second La site, La is bonded in a 5-coordinate geometry to twelve Co and one In atom. There are a spread of La–Co bond distances ranging from 2.95–3.26 Å. The La–In bond length is 3.47 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with eight CoLa2Co10 cuboctahedra, edges with four equivalent CoLa3Co9 cuboctahedra, and faces with twenty-three CoLa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.54 Å. In the second Co site, Co is bonded to five La and seven Co atoms to form a mixture of distorted corner and face-sharing CoLa5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the third Co site, Co is bonded to twelve Co atoms to form a mixture of corner and face-sharing CoCo12 cuboctahedra. All Co–Co bond lengths are 2.40 Å. In the fourth Co site, Co is bonded to three La and nine Co atoms to form distorted CoLa3Co9 cuboctahedra that share corners with twelve CoLa3Co9 cuboctahedra, edges with four equivalent CoLa2Co10 cuboctahedra, and faces with twenty CoLa2Co10 cuboctahedra. The Co–Co bond length is 2.58 Å. In is bonded in a distorted q6 geometry to ten La atoms.

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Materials Data on La6Fe13Pb by Materials Project

La6Fe13Pb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to twelve Fe and one Pb atom. There are a spread of La–Fe bond distances ranging from 3.07–3.27 Å. The La–Pb bond length is 3.49 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Fe and two equivalent Pb atoms. There are a spread of La–Fe bond distances ranging from 3.01–3.37 Å. Both La–Pb bond lengths are 3.43 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three La and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.73 Å. In the second Fe site, Fe is bonded to five La and seven Fe atoms to form a mixture of distorted face and corner-sharing FeLa5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.63 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeLa2Fe10 cuboctahedra and faces with twelve FeLa5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent La and ten Fe atoms to form a mixture of face and corner-sharing FeLa2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Pb is bonded in a distorted q6 geometry to ten La atoms.

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Materials Data on LaGa2Ni3 by Materials Project

LaNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.12 Å) and three longer (3.18 Å) La–Ni bond lengths. There are three shorter (3.26 Å) and six longer (3.31 Å) La–Ga bond lengths. In the second La site, La is bonded in a distorted hexagonal planar geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.83 Å) and six longer (3.33 Å) La–Ni bond lengths. All La–Ga bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three La, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.54 Å. There are a spread of Ni–Ga bond distances ranging from 2.42–2.51 Å. In the second Ni site, Ni is bonded to four La, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiLa4Ga4Ni4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.73 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 four equivalent La, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four La, six Ni, and two equivalent Ga atoms.

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Materials Data on La2Cu3Ni by Materials Project

La2NiCu3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Ni and ten Cu atoms to form a mixture of face and edge-sharing LaCu10Ni2 cuboctahedra. Both La–Ni bond lengths are 3.05 Å. There are a spread of La–Cu bond distances ranging from 3.13–3.19 Å. In the second La site, La is bonded to four equivalent Ni and eight Cu atoms to form a mixture of face and edge-sharing LaCu8Ni4 cuboctahedra. All La–Ni bond lengths are 3.14 Å. There are a spread of La–Cu bond distances ranging from 3.07–3.17 Å. Ni is bonded in a 9-coordinate geometry to six La and three Cu atoms. There are one shorter (2.45 Å) and two longer (2.46 Å) Ni–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six La and three Cu atoms. There are one shorter (2.45 Å) and two longer (2.48 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six La, two equivalent Ni, and one Cu atom. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent Cu atoms.

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Materials Data on La2(Ni2B)3 by Materials Project

La2(Ni2B)3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to twelve Ni and three B atoms. There are four shorter (2.97 Å) and eight longer (3.11 Å) La–Ni bond lengths. There are one shorter (2.79 Å) and two longer (3.07 Å) La–B bond lengths. In the second La site, La is bonded in a 2-coordinate geometry to four equivalent Ni and two equivalent B atoms. All La–Ni bond lengths are 2.95 Å. Both La–B bond lengths are 2.65 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to three La and two B atoms. There are one shorter (2.03 Å) and one longer (2.08 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent La and three B atoms. There are a spread of Ni–B bond distances ranging from 1.99–2.06 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Ni and one B atom. The B–B bond length is 1.97 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent La and six Ni atoms. In the third B site, B is bonded in a 6-coordinate geometry to three La, two equivalent Ni, and one B atom.

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Materials Data on La4Al51W7 by Materials Project

La4W7Al51 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to fifteen Al atoms. There are a spread of La–Al bond distances ranging from 3.21–3.46 Å. In the second La site, La is bonded in a 3-coordinate geometry to fifteen Al atoms. There are a spread of La–Al bond distances ranging from 3.20–3.30 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of W–Al bond distances ranging from 2.49–2.74 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.59 Å) and six longer (2.87 Å) W–Al bond lengths. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent La atoms. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent W atoms. In the third Al site, Al is bonded in a 1-coordinate geometry to two La, one W, and one Al atom. The Al–Al bond length is 2.85 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to one La and two equivalent W atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one La, one W, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.01 Å. In the sixth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent La and two equivalent W atoms. In the seventh Al site, Al is bonded in a distorted linear geometry to two W and three equivalent Al atoms. In the eighth Al site, Al is bonded in a 1-coordinate geometry to one La, one W, and one Al atom.

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Materials Data on LaGa3Co10 by Materials Project

LaCo10Ga3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eighteen Co and six Ga atoms. There are a spread of La–Co bond distances ranging from 3.28–3.41 Å. There are two shorter (3.29 Å) and four longer (3.31 Å) La–Ga bond lengths. There are nine inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.71 Å. There are a spread of Co–Ga bond distances ranging from 2.53–2.59 Å. In the second Co site, Co is bonded to two equivalent La, seven Co, and three Ga atoms to form distorted CoLa2Ga3Co7 cuboctahedra that share corners with ten CoLa2Ga3Co7 cuboctahedra, edges with two equivalent CoLa2GaCo9 cuboctahedra, and faces with nine CoLa2Ga3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.66 Å. There are one shorter (2.52 Å) and two longer (2.61 Å) Co–Ga bond lengths. In the third Co site, Co is bonded to ten Co and two equivalent Ga atoms to form a mixture of face and corner-sharing CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.44 Å. Both Co–Ga bond lengths are 2.47 Å. In the fourth Co site, Co is bonded to eight Co and four Ga atoms to form CoGa4Co8 cuboctahedra that share corners with four CoLa2Ga2Co8 cuboctahedra and faces with eight CoLa2Ga3Co7 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.51 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.47 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.78 Å. There are one shorter (2.47 Å) and two longer (2.50 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded to two equivalent La, eight Co, and two Ga atoms to form a mixture of distorted face and corner-sharing CoLa2Ga2Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.50 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Co–Ga bond lengths. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, seven Co, and three Ga atoms. There are one shorter (2.43 Å) and one longer (2.71 Å) Co–Co bond lengths. There are one shorter (2.42 Å) and two longer (2.50 Å) Co–Ga bond lengths. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, six Co, and four Ga atoms. The Co–Co bond length is 2.57 Å. There are a spread of Co–Ga bond distances ranging from 2.42–2.47 Å. In the ninth Co site, Co is bonded to two equivalent La, nine Co, and one Ga atom to form a mixture of distorted face, edge, and corner-sharing CoLa2GaCo9 cuboctahedra. The Co–Ga bond length is 2.79 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent La and nine Co atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La and ten Co atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La and nine Co 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 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 La2Sn5 by Materials Project

La2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.30–3.60 Å. In the second La site, La is bonded to twelve Sn atoms to form a mixture of face and corner-sharing LaSn12 cuboctahedra. There are a spread of La–Sn bond distances ranging from 3.34–3.45 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.12 Å. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four La and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.34 Å. In the third Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four La and six Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent La and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms.

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Materials Data on La6Al5Fe9 by Materials Project

La6Fe9Al5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The La–Fe bond length is 3.21 Å. There are a spread of La–Al bond distances ranging from 3.35–3.41 Å. In the second La site, La is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.13 Å) and four longer (3.27 Å) La–Fe bond lengths. There are four shorter (3.30 Å) and one longer (3.44 Å) La–Al bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent La, eight Fe, and two equivalent Al atoms to form FeLa2Al2Fe8 cuboctahedra that share corners with four FeLa2Al2Fe8 cuboctahedra, edges with four equivalent FeLa3Al3Fe6 cuboctahedra, and faces with fifteen FeLa2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.58 Å. Both Fe–Al bond lengths are 2.63 Å. In the second Fe site, Fe is bonded to three La, six Fe, and three equivalent Al atoms to form distorted FeLa3Al3Fe6 cuboctahedra that share corners with seven equivalent FeLa3Al3Fe6 cuboctahedra, edges with four equivalent FeLa2Al2Fe8 cuboctahedra, and faces with fourteen FeLa2Al2Fe8 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.65 Å) Fe–Fe bond lengths. There are one shorter (2.53 Å) and two longer (2.61 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to eight Fe and four equivalent Al atoms to form a mixture of face and corner-sharing FeAl4Fe8 cuboctahedra. All Fe–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten La atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five La, six Fe, and one Al atom. The Al–Al bond length is 2.75 Å.

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DOE OSTI2020

Materials Data on La6Co13Sb by Materials Project

La6Co13Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to twelve Co and one Sb atom. There are a spread of La–Co bond distances ranging from 2.92–3.25 Å. The La–Sb bond length is 3.47 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Sb atoms. There are a spread of La–Co bond distances ranging from 2.89–3.34 Å. Both La–Sb bond lengths are 3.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three La and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.58 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to five La and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.42–2.60 Å. In the third Co site, Co is bonded to twelve Co atoms to form a mixture of face and corner-sharing CoCo12 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the fourth Co site, Co is bonded to two equivalent La and ten Co atoms to form a mixture of face and corner-sharing CoLa2Co10 cuboctahedra. There are one shorter (2.52 Å) and two longer (2.55 Å) Co–Co bond lengths. Sb is bonded in a distorted q6 geometry to ten La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4SiI5 by Materials Project

La4SiI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded to one Si4- and five I1- atoms to form a mixture of edge and corner-sharing LaSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Si bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.24–3.53 Å. In the second La+2.25+ site, La+2.25+ is bonded to two equivalent Si4- and four I1- atoms to form a mixture of edge and corner-sharing LaSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both La–Si bond lengths are 2.97 Å. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. Si4- is bonded to six La+2.25+ atoms to form edge-sharing SiLa6 octahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three La+2.25+ atoms. In the third I1- site, I1- is bonded in a square co-planar geometry to four equivalent La+2.25+ atoms.

36 MATERIALS SCIENCE↗