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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La6Ga3Co11 by Materials Project

La6Co11Ga3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to eight Co and five Ga atoms. There are four shorter (2.95 Å) and four longer (3.17 Å) La–Co bond lengths. There are four shorter (3.23 Å) and one longer (3.37 Å) La–Ga bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to twelve Co and one Ga atom. There are a spread of La–Co bond distances ranging from 2.90–3.29 Å. The La–Ga bond length is 3.36 Å. In the third La site, La is bonded in a 1-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.84–3.30 Å. Both La–Ga bond lengths are 3.40 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to one Co and five Ga atoms. The La–Co bond length is 2.96 Å. There are a spread of La–Ga bond distances ranging from 3.23–3.33 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to ten Co and two equivalent Ga atoms to form CoGa2Co10 cuboctahedra that share corners with four equivalent CoLa2GaCo9 cuboctahedra and faces with twelve CoLa3Ga3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.41 Å. Both Co–Ga bond lengths are 2.55 Å. In the second 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 2.43–2.58 Å. In the third Co site, Co is bonded to three La, six Co, and three equivalent Ga atoms to form distorted CoLa3Ga3Co6 cuboctahedra that share corners with two equivalent CoLa3Ga3Co6 cuboctahedra, edges with four equivalent CoLa2GaCo9 cuboctahedra, and faces with thirteen CoGa2Co10 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Co bond lengths. There are one shorter (2.48 Å) and two longer (2.56 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded to two La, nine Co, and one Ga atom to form distorted CoLa2GaCo9 cuboctahedra that share corners with four CoGa2Co10 cuboctahedra, edges with two equivalent CoLa3Ga3Co6 cuboctahedra, and faces with twelve CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.55 Å. The Co–Ga bond length is 2.56 Å. In the fifth Co site, Co is bonded in a distorted q6 geometry to five La and seven Co atoms. The Co–Co bond length is 2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to ten La atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to five La, six Co, and one Ga atom. The Ga–Ga bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Ga3Co7 by Materials Project

La10Co7Ga3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are ten inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to five Co and three Ga atoms. There are a spread of La–Co bond distances ranging from 2.93–3.06 Å. There are two shorter (3.24 Å) and one longer (3.40 Å) La–Ga bond lengths. In the second La site, La is bonded in a 8-coordinate geometry to five Co and three Ga atoms. There are a spread of La–Co bond distances ranging from 2.91–3.01 Å. There are two shorter (3.24 Å) and one longer (3.36 Å) La–Ga bond lengths. In the third La site, La is bonded in a 8-coordinate geometry to six Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.93–3.25 Å. Both La–Ga bond lengths are 3.18 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of La–Co bond distances ranging from 2.99–3.17 Å. The La–Ga bond length is 3.39 Å. In the fifth La site, La is bonded in a 1-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.79–3.12 Å. Both La–Ga bond lengths are 3.29 Å. In the sixth La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.84–3.08 Å. Both La–Ga bond lengths are 3.32 Å. In the seventh La site, La is bonded in a 6-coordinate geometry to three Co and three Ga atoms. There are one shorter (2.77 Å) and two longer (3.00 Å) La–Co bond lengths. There are two shorter (3.20 Å) and one longer (3.35 Å) La–Ga bond lengths. In the eighth La site, La is bonded in a 6-coordinate geometry to five Co and one Ga atom. There are a spread of La–Co bond distances ranging from 2.89–3.21 Å. The La–Ga bond length is 3.45 Å. In the ninth La site, La is bonded in a 2-coordinate geometry to three Co and four Ga atoms. There are two shorter (2.86 Å) and one longer (3.67 Å) La–Co bond lengths. There are two shorter (3.16 Å) and two longer (3.18 Å) La–Ga bond lengths. In the tenth La site, La is bonded in a 7-coordinate geometry to four Co and three Ga atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) La–Co bond lengths. There are two shorter (3.25 Å) and one longer (3.50 Å) La–Ga bond lengths. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven La and two equivalent Co atoms. Both Co–Co bond lengths are 2.34 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six La and three Co atoms. The Co–Co bond length is 2.44 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to six La and three Co atoms. There are two shorter (2.31 Å) and one longer (2.56 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight La and one Co atom. The Co–Co bond length is 2.55 Å. In the fifth Co site, Co is bonded in a 9-coordinate geometry to six La, two Co, and one Ga atom. The Co–Ga bond length is 2.56 Å. In the sixth Co site, Co is bonded in a 9-coordinate geometry to six La, one Co, and two Ga atoms. There are one shorter (2.53 Å) and one longer (2.63 Å) Co–Ga bond lengths. In the seventh Co site, Co is bonded in a 1-coordinate geometry to seven La and two equivalent Co atoms. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Co atom. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Co atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ga7Co by Materials Project

La2CoGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to two equivalent Co and fourteen Ga atoms. Both La–Co bond lengths are 3.37 Å. There are a spread of La–Ga bond distances ranging from 3.28–3.48 Å. Co is bonded to four equivalent La and eight Ga atoms to form distorted CoLa4Ga8 cuboctahedra that share corners with four equivalent CoLa4Ga8 cuboctahedra, corners with twelve GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga8 cuboctahedra, faces with four equivalent CoLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Co4 cuboctahedra. There are four shorter (2.50 Å) and four longer (3.03 Å) Co–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Co, and three Ga atoms. There are two shorter (2.50 Å) and one longer (2.55 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded to four equivalent La and eight Ga atoms to form distorted GaLa4Ga8 cuboctahedra that share corners with eight equivalent CoLa4Ga8 cuboctahedra, corners with eight GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga4Co4 cuboctahedra, and faces with eight GaLa4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.03 Å. In the fourth Ga site, Ga is bonded to four equivalent La, four equivalent Co, and four equivalent Ga atoms to form distorted GaLa4Ga4Co4 cuboctahedra that share corners with sixteen GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga8 cuboctahedra, faces with four equivalent CoLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Co4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent La and eight Ga atoms to form distorted GaLa4Ga8 cuboctahedra that share corners with four equivalent CoLa4Ga8 cuboctahedra, corners with twelve GaLa4Ga8 cuboctahedra, edges with two equivalent CoLa4Ga8 cuboctahedra, and faces with eight GaLa4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗