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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Ce(Ga4Fe)2 by Materials Project

Ce(FeGa4)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.11–3.37 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.35–2.64 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.33–2.64 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.97 Å. In the second Ga site, Ga is bonded to two equivalent Ce, two equivalent Fe, and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCe2Ga8Fe2 cuboctahedra. All Ga–Ga bond lengths are 2.92 Å. In the third Ga site, Ga is bonded to four equivalent Fe and eight Ga atoms to form distorted face-sharing GaGa8Fe4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.68–2.95 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.04 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Fe, and six Ga atoms. There are one shorter (2.81 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–3.14 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to three Fe and eight Ga atoms. Both Ga–Ga bond lengths are 3.04 Å. In the eighth Ga site, Ga is bonded to two equivalent Ce, two Fe, and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCe2Ga8Fe2 cuboctahedra. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CeGa7Fe5 by Materials Project

CeFe5Ga7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to ten Fe and ten Ga atoms. There are a spread of Ce–Fe bond distances ranging from 3.21–3.37 Å. There are a spread of Ce–Ga bond distances ranging from 2.91–3.23 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce, three Fe, and seven Ga atoms to form distorted FeCe2Ga7Fe3 cuboctahedra that share corners with two equivalent GaCe2Ga6Fe4 cuboctahedra, corners with twelve FeCe2Ga7Fe3 cuboctahedra, an edgeedge with one GaCe2Ga6Fe4 cuboctahedra, edges with five FeCe2Ga7Fe3 cuboctahedra, faces with two equivalent GaCe2Ga6Fe4 cuboctahedra, and faces with eight FeCe2Ga7Fe3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. There are a spread of Fe–Ga bond distances ranging from 2.49–2.70 Å. In the second Fe site, Fe is bonded to two equivalent Ce, four equivalent Fe, and six Ga atoms to form FeCe2Ga6Fe4 cuboctahedra that share corners with six equivalent GaCe2Ga6Fe4 cuboctahedra, corners with eight equivalent FeCe2Ga7Fe3 cuboctahedra, an edgeedge with one GaCe2Ga6Fe4 cuboctahedra, edges with six FeCe2Ga7Fe3 cuboctahedra, a faceface with one GaCe2Ga6Fe4 cuboctahedra, and faces with eight equivalent FeCe2Ga7Fe3 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.60–2.71 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, four equivalent Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.85 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Ce, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, five Fe, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.80 Å. In the fourth Ga site, Ga is bonded to two equivalent Ce, four equivalent Fe, and six Ga atoms to form distorted GaCe2Ga6Fe4 cuboctahedra that share corners with fourteen FeCe2Ga7Fe3 cuboctahedra, edges with two equivalent GaCe2Ga6Fe4 cuboctahedra, edges with five FeCe2Ga7Fe3 cuboctahedra, and faces with nine FeCe2Ga7Fe3 cuboctahedra. Both Ga–Ga bond lengths are 2.74 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, five Fe, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ga2Fe15 by Materials Project

Ce2Fe15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Ce–Fe bond distances ranging from 2.99–3.35 Å. The Ce–Ga bond length is 3.11 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce, eight Fe, and two equivalent Ga atoms to form distorted FeCe2Ga2Fe8 cuboctahedra that share corners with fourteen FeCe2Ga2Fe8 cuboctahedra, edges with six equivalent FeCe3GaFe8 cuboctahedra, and faces with ten FeCe2Ga2Fe8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.48 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, eight Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.63 Å. Both Fe–Ga bond lengths are 2.84 Å. In the third Fe site, Fe is bonded to three equivalent Ce, eight Fe, and one Ga atom to form a mixture of corner, edge, and face-sharing FeCe3GaFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. The Fe–Ga bond length is 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Ce, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.61 Å.

36 MATERIALS SCIENCE↗